3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine

C18H18N6 — CID 135150949

IUPAC3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(-c3ccncc3)nc3c2CNCC3)c1
InChIInChI=1S/C18H18N6/c19-13-2-1-3-14(10-13)22-18-15-11-21-9-6-16(15)23-17(24-18)12-4-7-20-8-5-12/h1-5,7-8,10,21H,6,9,11,19H2,(H,22,23,24)
InChIKeyQWMRIMQHLPFUIE-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.51
Rot. Bonds3

About 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine

3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 135150949) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine
PubChem CID135150949
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(-c3ccncc3)nc3c2CNCC3)c1
InChIInChI=1S/C18H18N6/c19-13-2-1-3-14(10-13)22-18-15-11-21-9-6-16(15)23-17(24-18)12-4-7-20-8-5-12/h1-5,7-8,10,21H,6,9,11,19H2,(H,22,23,24)
InChIKeyQWMRIMQHLPFUIE-UHFFFAOYSA-N
XLogP2.51
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 160594122
4-N-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117102157
N-piperidin-4-yl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56749584
N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897358
4-N-thiophen-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145015
2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102232
[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone
CID 92568726
2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 56870975
4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol
CID 117101998
2-chloro-N-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101444
N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 133315883
tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate
CID 135151010

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine (CID 135150949) is 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine is Nc1cccc(Nc2nc(-c3ccncc3)nc3c2CNCC3)c1.
What is the InChIKey of 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is QWMRIMQHLPFUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c19-13-2-1-3-14(10-13)22-18-15-11-21-9-6-16(15)23-17(24-18)12-4-7-20-8-5-12/h1-5,7-8,10,21H,6,9,11,19H2,(H,22,23,24).
What are the key properties of 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 318.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 135150949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).