N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H22N6O — CID 56911660

IUPACN-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccoc1)c1ncnc2c1CCN(Cc1cnc[nH]1)CC2
InChIInChI=1S/C18H22N6O/c1-23(9-14-4-7-25-11-14)18-16-2-5-24(10-15-8-19-12-20-15)6-3-17(16)21-13-22-18/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,19,20)
InChIKeyQJJCOIUZMCBEBF-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.03
Rot. Bonds5

About N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56911660) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56911660
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccoc1)c1ncnc2c1CCN(Cc1cnc[nH]1)CC2
InChIInChI=1S/C18H22N6O/c1-23(9-14-4-7-25-11-14)18-16-2-5-24(10-15-8-19-12-20-15)6-3-17(16)21-13-22-18/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,19,20)
InChIKeyQJJCOIUZMCBEBF-UHFFFAOYSA-N
XLogP2.03
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56911660) is N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN(Cc1ccoc1)c1ncnc2c1CCN(Cc1cnc[nH]1)CC2.
What is the InChIKey of N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is QJJCOIUZMCBEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-23(9-14-4-7-25-11-14)18-16-2-5-24(10-15-8-19-12-20-15)6-3-17(16)21-13-22-18/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,19,20).
What are the key properties of N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 338.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56911660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).