N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine

C17H18N6 — CID 95220632

IUPACN-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine
SMILESc1ccc(CNc2ncc([C@@H]3NCCc4[nH]cnc43)cn2)cc1
InChIInChI=1S/C17H18N6/c1-2-4-12(5-3-1)8-19-17-20-9-13(10-21-17)15-16-14(6-7-18-15)22-11-23-16/h1-5,9-11,15,18H,6-8H2,(H,22,23)(H,19,20,21)/t15-/m0/s1
InChIKeyXLWZFMJAMZCQFD-HNNXBMFYSA-N
MW306.37 g/mol
LogP2.05
Rot. Bonds4

About N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine

N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine (PubChem CID 95220632) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine
PubChem CID95220632
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC NameN-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine
SMILESc1ccc(CNc2ncc([C@@H]3NCCc4[nH]cnc43)cn2)cc1
InChIInChI=1S/C17H18N6/c1-2-4-12(5-3-1)8-19-17-20-9-13(10-21-17)15-16-14(6-7-18-15)22-11-23-16/h1-5,9-11,15,18H,6-8H2,(H,22,23)(H,19,20,21)/t15-/m0/s1
InChIKeyXLWZFMJAMZCQFD-HNNXBMFYSA-N
XLogP2.05
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine (CID 95220632) is N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine is c1ccc(CNc2ncc([C@@H]3NCCc4[nH]cnc43)cn2)cc1.
What is the InChIKey of N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine?
The InChIKey is XLWZFMJAMZCQFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N6/c1-2-4-12(5-3-1)8-19-17-20-9-13(10-21-17)15-16-14(6-7-18-15)22-11-23-16/h1-5,9-11,15,18H,6-8H2,(H,22,23)(H,19,20,21)/t15-/m0/s1.
What are the key properties of N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine?
N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine has a molecular weight of 306.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 95220632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).