7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C20H23N5O — CID 56904182

IUPAC7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1cc(CCNc2ncnc3c2CCN(Cc2ccoc2)CC3)ccn1
InChIInChI=1S/C20H23N5O/c1-7-21-8-2-16(1)3-9-22-20-18-4-10-25(13-17-6-12-26-14-17)11-5-19(18)23-15-24-20/h1-2,6-8,12,14-15H,3-5,9-11,13H2,(H,22,23,24)
InChIKeyHHZHODXEIWQBPD-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.72
Rot. Bonds6

About 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56904182) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56904182
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1cc(CCNc2ncnc3c2CCN(Cc2ccoc2)CC3)ccn1
InChIInChI=1S/C20H23N5O/c1-7-21-8-2-16(1)3-9-22-20-18-4-10-25(13-17-6-12-26-14-17)11-5-19(18)23-15-24-20/h1-2,6-8,12,14-15H,3-5,9-11,13H2,(H,22,23,24)
InChIKeyHHZHODXEIWQBPD-UHFFFAOYSA-N
XLogP2.72
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56904182) is 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is c1cc(CCNc2ncnc3c2CCN(Cc2ccoc2)CC3)ccn1.
What is the InChIKey of 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is HHZHODXEIWQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-7-21-8-2-16(1)3-9-22-20-18-4-10-25(13-17-6-12-26-14-17)11-5-19(18)23-15-24-20/h1-2,6-8,12,14-15H,3-5,9-11,13H2,(H,22,23,24).
What are the key properties of 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 349.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-N-(2-pyridin-4-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56904182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).