3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C25H51FN8O2+2 — CID 123602618

IUPAC3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC[N+]1(C)CC(F)C=[N+](CC)C1C(C(=O)NC1CNCCC1N1CCN(CCOC)CC1)C(N)N
InChIInChI=1S/C25H50FN8O2/c1-5-14-34(3)18-19(26)17-32(6-2)25(34)22(23(27)28)24(35)30-20-16-29-8-7-21(20)33-11-9-31(10-12-33)13-15-36-4/h17,19-23,25,29H,5-16,18,27-28H2,1-4H3/q+1/p+1
InChIKeyVUINCRBYWXKHTP-UHFFFAOYSA-O
MW514.74 g/mol
LogP-1.41
Rot. Bonds11

About 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123602618) has the molecular formula C25H51FN8O2+2 and a molecular weight of 514.74 g/mol. Its IUPAC name is 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123602618
Molecular FormulaC25H51FN8O2+2
Molecular Weight514.74 g/mol
Exact Mass514.41
IUPAC Name3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC[N+]1(C)CC(F)C=[N+](CC)C1C(C(=O)NC1CNCCC1N1CCN(CCOC)CC1)C(N)N
InChIInChI=1S/C25H50FN8O2/c1-5-14-34(3)18-19(26)17-32(6-2)25(34)22(23(27)28)24(35)30-20-16-29-8-7-21(20)33-11-9-31(10-12-33)13-15-36-4/h17,19-23,25,29H,5-16,18,27-28H2,1-4H3/q+1/p+1
InChIKeyVUINCRBYWXKHTP-UHFFFAOYSA-O
XLogP-1.41
TPSA111.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.74
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123405907
3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123560661
3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
CID 123630658
3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123763601
2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide
CID 155150810
2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide
CID 155150833
2-(diaminomethyl)-3-(2-fluorobutylideneamino)-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-3-yl]butanamide
CID 156280899
3,3-diamino-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 159001339
3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide
CID 163658301
(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367302

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123602618) is 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCC[N+]1(C)CC(F)C=[N+](CC)C1C(C(=O)NC1CNCCC1N1CCN(CCOC)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is VUINCRBYWXKHTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H50FN8O2/c1-5-14-34(3)18-19(26)17-32(6-2)25(34)22(23(27)28)24(35)30-20-16-29-8-7-21(20)33-11-9-31(10-12-33)13-15-36-4/h17,19-23,25,29H,5-16,18,27-28H2,1-4H3/q+1/p+1.
What are the key properties of 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 514.74 g/mol, XLogP of -1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123602618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).