7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C20H26N4O2 — CID 95876153

IUPAC7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N[C@H]3CCOC3)n1)CCN(C/C=C/c1ccco1)CC2
InChIInChI=1S/C20H26N4O2/c1-15-21-19-7-11-24(9-2-4-17-5-3-12-26-17)10-6-18(19)20(22-15)23-16-8-13-25-14-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,21,22,23)/b4-2+/t16-/m0/s1
InChIKeyIFZZGIRBDWIXIJ-ICTCPBKTSA-N
MW354.45 g/mol
LogP2.69
Rot. Bonds5

About 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 95876153) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID95876153
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N[C@H]3CCOC3)n1)CCN(C/C=C/c1ccco1)CC2
InChIInChI=1S/C20H26N4O2/c1-15-21-19-7-11-24(9-2-4-17-5-3-12-26-17)10-6-18(19)20(22-15)23-16-8-13-25-14-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,21,22,23)/b4-2+/t16-/m0/s1
InChIKeyIFZZGIRBDWIXIJ-ICTCPBKTSA-N
XLogP2.69
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 95876153) is 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(N[C@H]3CCOC3)n1)CCN(C/C=C/c1ccco1)CC2.
What is the InChIKey of 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is IFZZGIRBDWIXIJ-ICTCPBKTSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-21-19-7-11-24(9-2-4-17-5-3-12-26-17)10-6-18(19)20(22-15)23-16-8-13-25-14-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,21,22,23)/b4-2+/t16-/m0/s1.
What are the key properties of 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 354.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95876153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).