N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C15H22N6 — CID 46995689

IUPACN,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N(C)Cc3ncc(C)[nH]3)n1)CCNCC2
InChIInChI=1S/C15H22N6/c1-10-8-17-14(18-10)9-21(3)15-12-4-6-16-7-5-13(12)19-11(2)20-15/h8,16H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyZMYPDZCGGRDKSP-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.14
Rot. Bonds3

About N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 46995689) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID46995689
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC NameN,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N(C)Cc3ncc(C)[nH]3)n1)CCNCC2
InChIInChI=1S/C15H22N6/c1-10-8-17-14(18-10)9-21(3)15-12-4-6-16-7-5-13(12)19-11(2)20-15/h8,16H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyZMYPDZCGGRDKSP-UHFFFAOYSA-N
XLogP1.14
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dimethyl-N-(2-methylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145261
N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56902769
N,2-dimethyl-N-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145301
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56883022
4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 154886714
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56914948
2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56913859
2-[[methyl-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenol
CID 133462148
N-cyclohexyl-N,2-dimethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145279
N,2-dimethyl-N-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145265
4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219192
4-[2-(5-methyl-1H-imidazol-2-yl)ethyl]piperidine
CID 67753697

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 46995689) is N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(N(C)Cc3ncc(C)[nH]3)n1)CCNCC2.
What is the InChIKey of N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is ZMYPDZCGGRDKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-10-8-17-14(18-10)9-21(3)15-12-4-6-16-7-5-13(12)19-11(2)20-15/h8,16H,4-7,9H2,1-3H3,(H,17,18).
What are the key properties of N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 286.38 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 46995689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).