1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea

C24H27FN8O2 — CID 142995947

IUPAC1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea
SMILESCCNC(=O)N/C(N)=N/c1ccc(-c2cnc(CN3CCOCC3)nc2)cc1-c1ncccc1F
InChIInChI=1S/C24H27FN8O2/c1-2-27-24(34)32-23(26)31-20-6-5-16(12-18(20)22-19(25)4-3-7-28-22)17-13-29-21(30-14-17)15-33-8-10-35-11-9-33/h3-7,12-14H,2,8-11,15H2,1H3,(H4,26,27,31,32,34)
InChIKeyXIWBRDWVVWSGDD-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.44
Rot. Bonds6

About 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea

1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea (PubChem CID 142995947) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea
PubChem CID142995947
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea
SMILESCCNC(=O)N/C(N)=N/c1ccc(-c2cnc(CN3CCOCC3)nc2)cc1-c1ncccc1F
InChIInChI=1S/C24H27FN8O2/c1-2-27-24(34)32-23(26)31-20-6-5-16(12-18(20)22-19(25)4-3-7-28-22)17-13-29-21(30-14-17)15-33-8-10-35-11-9-33/h3-7,12-14H,2,8-11,15H2,1H3,(H4,26,27,31,32,34)
InChIKeyXIWBRDWVVWSGDD-UHFFFAOYSA-N
XLogP2.44
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 160628527
1-ethyl-3-[N'-[4-[6-[(4-propanoylpiperazin-1-yl)methyl]-3-pyridinyl]-2-pyrimidin-2-ylphenyl]carbamimidoyl]urea
CID 143191099
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-methyl-1-(morpholin-4-ylmethyl)-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-methyl-1-(morpholin-4-ylmethyl)-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 158034729
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11569096
1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11664274
ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 162011277
3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 144500632
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(1-hydroxycyclopropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 11510313
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11684783
[4-(3-fluoro-2-pyridinyl)-6-(6-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]urea
CID 11545039
1,2-dimethyl-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-2-pyrimidin-2-ylphenyl]guanidine;N-ethylformamide
CID 142995955
2-morpholin-4-yl-N-(3-pyridazin-3-yl-1,7-naphthyridin-6-yl)acetamide
CID 138588047

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea?
The IUPAC name of 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea (CID 142995947) is 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea.
What is the SMILES notation for 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea?
The canonical SMILES for 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea is CCNC(=O)N/C(N)=N/c1ccc(-c2cnc(CN3CCOCC3)nc2)cc1-c1ncccc1F.
What is the InChIKey of 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea?
The InChIKey is XIWBRDWVVWSGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-2-27-24(34)32-23(26)31-20-6-5-16(12-18(20)22-19(25)4-3-7-28-22)17-13-29-21(30-14-17)15-33-8-10-35-11-9-33/h3-7,12-14H,2,8-11,15H2,1H3,(H4,26,27,31,32,34).
What are the key properties of 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea?
1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea has a molecular weight of 478.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[N'-[2-(3-fluoro-2-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]phenyl]carbamimidoyl]urea is sourced from PubChem (CID 142995947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).