N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H26N6O — CID 56906253

IUPACN-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N(C)Cc3noc(C4CCCC4)n3)n1)CCNCC2
InChIInChI=1S/C18H26N6O/c1-12-20-15-8-10-19-9-7-14(15)17(21-12)24(2)11-16-22-18(25-23-16)13-5-3-4-6-13/h13,19H,3-11H2,1-2H3
InChIKeyKIPRGYAFMNZKSN-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.15
Rot. Bonds4

About N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56906253) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56906253
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC NameN-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N(C)Cc3noc(C4CCCC4)n3)n1)CCNCC2
InChIInChI=1S/C18H26N6O/c1-12-20-15-8-10-19-9-7-14(15)17(21-12)24(2)11-16-22-18(25-23-16)13-5-3-4-6-13/h13,19H,3-11H2,1-2H3
InChIKeyKIPRGYAFMNZKSN-UHFFFAOYSA-N
XLogP2.15
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56906253) is N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(N(C)Cc3noc(C4CCCC4)n3)n1)CCNCC2.
What is the InChIKey of N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is KIPRGYAFMNZKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12-20-15-8-10-19-9-7-14(15)17(21-12)24(2)11-16-22-18(25-23-16)13-5-3-4-6-13/h13,19H,3-11H2,1-2H3.
What are the key properties of N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 342.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56906253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).