1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

C18H26N6O2 — CID 56890143

IUPAC1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCc1nc2c(c(NCCO)n1)CCN(C(=O)C(C)Cn1cccn1)CC2
InChIInChI=1S/C18H26N6O2/c1-13(12-24-8-3-6-20-24)18(26)23-9-4-15-16(5-10-23)21-14(2)22-17(15)19-7-11-25/h3,6,8,13,25H,4-5,7,9-12H2,1-2H3,(H,19,21,22)
InChIKeyWUDBCILWNPTJTF-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.65
Rot. Bonds6

About 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 56890143) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID56890143
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCc1nc2c(c(NCCO)n1)CCN(C(=O)C(C)Cn1cccn1)CC2
InChIInChI=1S/C18H26N6O2/c1-13(12-24-8-3-6-20-24)18(26)23-9-4-15-16(5-10-23)21-14(2)22-17(15)19-7-11-25/h3,6,8,13,25H,4-5,7,9-12H2,1-2H3,(H,19,21,22)
InChIKeyWUDBCILWNPTJTF-UHFFFAOYSA-N
XLogP0.65
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 56890143) is 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is Cc1nc2c(c(NCCO)n1)CCN(C(=O)C(C)Cn1cccn1)CC2.
What is the InChIKey of 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is WUDBCILWNPTJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-13(12-24-8-3-6-20-24)18(26)23-9-4-15-16(5-10-23)21-14(2)22-17(15)19-7-11-25/h3,6,8,13,25H,4-5,7,9-12H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 358.45 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 56890143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).