2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C20H28N4O2 — CID 95861176

IUPAC2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NC[C@H]3CCOC3)n1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C20H28N4O2/c1-2-19-22-18-4-8-24(12-16-6-10-26-14-16)7-3-17(18)20(23-19)21-11-15-5-9-25-13-15/h6,10,14-15H,2-5,7-9,11-13H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyKCWOKPKDTBZWKU-OAHLLOKOSA-N
MW356.47 g/mol
LogP2.68
Rot. Bonds6

About 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 95861176) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID95861176
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NC[C@H]3CCOC3)n1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C20H28N4O2/c1-2-19-22-18-4-8-24(12-16-6-10-26-14-16)7-3-17(18)20(23-19)21-11-15-5-9-25-13-15/h6,10,14-15H,2-5,7-9,11-13H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyKCWOKPKDTBZWKU-OAHLLOKOSA-N
XLogP2.68
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 95861176) is 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(NC[C@H]3CCOC3)n1)CCN(Cc1ccoc1)CC2.
What is the InChIKey of 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is KCWOKPKDTBZWKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-19-22-18-4-8-24(12-16-6-10-26-14-16)7-3-17(18)20(23-19)21-11-15-5-9-25-13-15/h6,10,14-15H,2-5,7-9,11-13H2,1H3,(H,21,22,23)/t15-/m1/s1.
What are the key properties of 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 356.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(furan-3-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95861176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).