1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one

C17H21N7O — CID 167841026

IUPAC1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Nc3nccc(NC4CCNC4)n3)ccc21
InChIInChI=1S/C17H21N7O/c1-23-13-4-3-11(9-14(13)24(2)17(23)25)21-16-19-8-6-15(22-16)20-12-5-7-18-10-12/h3-4,6,8-9,12,18H,5,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeySGUSWBGDNQVRCV-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.18
Rot. Bonds4

About 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one

1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one (PubChem CID 167841026) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one
PubChem CID167841026
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Nc3nccc(NC4CCNC4)n3)ccc21
InChIInChI=1S/C17H21N7O/c1-23-13-4-3-11(9-14(13)24(2)17(23)25)21-16-19-8-6-15(22-16)20-12-5-7-18-10-12/h3-4,6,8-9,12,18H,5,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeySGUSWBGDNQVRCV-UHFFFAOYSA-N
XLogP1.18
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 59631600
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
CID 157371523
4-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-2-carbonitrile
CID 152510354
4-N-cyclopropyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882308
2-N-[4-(oxolan-3-yloxy)phenyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 154848225
2-methyl-N-piperidin-4-ylpyrimidin-4-amine;dihydrochloride
CID 67373203
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
6-cyclopropyl-N-pyrrolidin-3-ylpyridin-2-amine
CID 83832274
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
N-piperidin-4-yl-2-propan-2-ylpyrimidin-4-amine
CID 83838042
2-methylsulfanyl-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine
CID 71643313
1,3-dimethyl-2-oxo-N-piperidin-4-ylbenzimidazole-5-sulfonamide
CID 119960641

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one (CID 167841026) is 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(Nc3nccc(NC4CCNC4)n3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one?
The InChIKey is SGUSWBGDNQVRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-23-13-4-3-11(9-14(13)24(2)17(23)25)21-16-19-8-6-15(22-16)20-12-5-7-18-10-12/h3-4,6,8-9,12,18H,5,7,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one?
1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one has a molecular weight of 339.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one is sourced from PubChem (CID 167841026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).