N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine

C16H22N6 — CID 56882374

IUPACN-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
SMILESCc1ccnc(NCCNc2ncnc3c2CCNCC3)c1
InChIInChI=1S/C16H22N6/c1-12-2-7-18-15(10-12)19-8-9-20-16-13-3-5-17-6-4-14(13)21-11-22-16/h2,7,10-11,17H,3-6,8-9H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyKKNKQWTXWURNHW-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.39
Rot. Bonds5

About N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine

N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine (PubChem CID 56882374) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
PubChem CID56882374
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC NameN-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
SMILESCc1ccnc(NCCNc2ncnc3c2CCNCC3)c1
InChIInChI=1S/C16H22N6/c1-12-2-7-18-15(10-12)19-8-9-20-16-13-3-5-17-6-4-14(13)21-11-22-16/h2,7,10-11,17H,3-6,8-9H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyKKNKQWTXWURNHW-UHFFFAOYSA-N
XLogP1.39
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56882032
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one
CID 56889187
4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
CID 56909543
N-[2-(3-methylphenyl)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62832435
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
N'-(4-methyl-2-pyridinyl)pentane-1,5-diamine
CID 107323471
4-methyl-N-(2-piperidin-3-ylethyl)pyridin-2-amine
CID 63629904
N-(4-chlorobutyl)-4-methylpyridin-2-amine
CID 106845034
N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 154889878
N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56903805
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56890220

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine (CID 56882374) is N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine is Cc1ccnc(NCCNc2ncnc3c2CCNCC3)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine?
The InChIKey is KKNKQWTXWURNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-12-2-7-18-15(10-12)19-8-9-20-16-13-3-5-17-6-4-14(13)21-11-22-16/h2,7,10-11,17H,3-6,8-9H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine?
N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine has a molecular weight of 298.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 56882374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).