4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

C29H32N4O2 — CID 91166373

IUPAC4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(Cc4ccccc4)n2)COCC3)ccc1N1C=C(C)CCC(C)=C1
InChIInChI=1S/C29H32N4O2/c1-20-9-10-21(2)18-33(17-20)27-12-11-23(16-28(27)34-3)30-29-31-25-13-14-35-19-24(25)26(32-29)15-22-7-5-4-6-8-22/h4-8,11-12,16-18H,9-10,13-15,19H2,1-3H3,(H,30,31,32)
InChIKeyXLCPXWHWQKBSRE-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.30
Rot. Bonds6

About 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (PubChem CID 91166373) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
PubChem CID91166373
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(Cc4ccccc4)n2)COCC3)ccc1N1C=C(C)CCC(C)=C1
InChIInChI=1S/C29H32N4O2/c1-20-9-10-21(2)18-33(17-20)27-12-11-23(16-28(27)34-3)30-29-31-25-13-14-35-19-24(25)26(32-29)15-22-7-5-4-6-8-22/h4-8,11-12,16-18H,9-10,13-15,19H2,1-3H3,(H,30,31,32)
InChIKeyXLCPXWHWQKBSRE-UHFFFAOYSA-N
XLogP6.30
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (CID 91166373) is 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(Cc4ccccc4)n2)COCC3)ccc1N1C=C(C)CCC(C)=C1.
What is the InChIKey of 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
The InChIKey is XLCPXWHWQKBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20-9-10-21(2)18-33(17-20)27-12-11-23(16-28(27)34-3)30-29-31-25-13-14-35-19-24(25)26(32-29)15-22-7-5-4-6-8-22/h4-8,11-12,16-18H,9-10,13-15,19H2,1-3H3,(H,30,31,32).
What are the key properties of 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 468.60 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[4-(3,6-dimethyl-4,5-dihydroazepin-1-yl)-3-methoxyphenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 91166373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).