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

C27H50FN8O3+ — CID 159001339

IUPAC3,3-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
SMILESCCC[N+]1(CC)CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCOCC2)CC1)C(N)N
InChIInChI=1S/C27H49FN8O3/c1-3-13-36(4-2)18-20(28)16-32-25(36)23(24(29)30)26(37)33-21-17-31-8-5-22(21)34-9-6-19(7-10-34)27(38)35-11-14-39-15-12-35/h16,19-25,31H,3-15,17-18,29-30H2,1-2H3/p+1
InChIKeyZPLJXWZMLKCWAD-UHFFFAOYSA-O
MW553.75 g/mol
LogP-0.74
Rot. Bonds9

About 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

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 (PubChem CID 159001339) has the molecular formula C27H50FN8O3+ and a molecular weight of 553.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID159001339
Molecular FormulaC27H50FN8O3+
Molecular Weight553.75 g/mol
Exact Mass553.40
IUPAC Name3,3-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
SMILESCCC[N+]1(CC)CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCOCC2)CC1)C(N)N
InChIInChI=1S/C27H49FN8O3/c1-3-13-36(4-2)18-20(28)16-32-25(36)23(24(29)30)26(37)33-21-17-31-8-5-22(21)34-9-6-19(7-10-34)27(38)35-11-14-39-15-12-35/h16,19-25,31H,3-15,17-18,29-30H2,1-2H3/p+1
InChIKeyZPLJXWZMLKCWAD-UHFFFAOYSA-O
XLogP-0.74
TPSA138.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-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
3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123740843
2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
CID 138645451
2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide
CID 155150578
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
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150893
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
2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-4-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide
CID 156302463
3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide
CID 157204413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[N+]1(CC)CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCOCC2)CC1)C(N)N.
What is the InChIKey of 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?
The InChIKey is ZPLJXWZMLKCWAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H49FN8O3/c1-3-13-36(4-2)18-20(28)16-32-25(36)23(24(29)30)26(37)33-21-17-31-8-5-22(21)34-9-6-19(7-10-34)27(38)35-11-14-39-15-12-35/h16,19-25,31H,3-15,17-18,29-30H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 553.75 g/mol, XLogP of -0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159001339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).