4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C19H31N5O — CID 97404664

IUPAC4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCC(C)Nc1nc2c(c(NC3CC3)n1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C19H31N5O/c1-13(2)20-19-22-17-6-10-24(15-7-11-25-12-8-15)9-5-16(17)18(23-19)21-14-3-4-14/h13-15H,3-12H2,1-2H3,(H2,20,21,22,23)
InChIKeySGCJCLMJCYRSAG-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.45
Rot. Bonds5

About 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 97404664) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID97404664
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCC(C)Nc1nc2c(c(NC3CC3)n1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C19H31N5O/c1-13(2)20-19-22-17-6-10-24(15-7-11-25-12-8-15)9-5-16(17)18(23-19)21-14-3-4-14/h13-15H,3-12H2,1-2H3,(H2,20,21,22,23)
InChIKeySGCJCLMJCYRSAG-UHFFFAOYSA-N
XLogP2.45
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 97404664) is 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CC(C)Nc1nc2c(c(NC3CC3)n1)CCN(C1CCOCC1)CC2.
What is the InChIKey of 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is SGCJCLMJCYRSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-13(2)20-19-22-17-6-10-24(15-7-11-25-12-8-15)9-5-16(17)18(23-19)21-14-3-4-14/h13-15H,3-12H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 345.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 97404664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).