1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone

C18H24N6O2 — CID 56894642

IUPAC1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone
SMILESNc1nc2c(c(NCCCO)n1)CCN(C(=O)Cc1ccccn1)CC2
InChIInChI=1S/C18H24N6O2/c19-18-22-15-6-10-24(16(26)12-13-4-1-2-7-20-13)9-5-14(15)17(23-18)21-8-3-11-25/h1-2,4,7,25H,3,5-6,8-12H2,(H3,19,21,22,23)
InChIKeyLEVXHSKEFLNWGL-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.42
Rot. Bonds6

About 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone

1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone (PubChem CID 56894642) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone
PubChem CID56894642
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone
SMILESNc1nc2c(c(NCCCO)n1)CCN(C(=O)Cc1ccccn1)CC2
InChIInChI=1S/C18H24N6O2/c19-18-22-15-6-10-24(16(26)12-13-4-1-2-7-20-13)9-5-14(15)17(23-18)21-8-3-11-25/h1-2,4,7,25H,3,5-6,8-12H2,(H3,19,21,22,23)
InChIKeyLEVXHSKEFLNWGL-UHFFFAOYSA-N
XLogP0.42
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone (CID 56894642) is 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone is Nc1nc2c(c(NCCCO)n1)CCN(C(=O)Cc1ccccn1)CC2.
What is the InChIKey of 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone?
The InChIKey is LEVXHSKEFLNWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c19-18-22-15-6-10-24(16(26)12-13-4-1-2-7-20-13)9-5-14(15)17(23-18)21-8-3-11-25/h1-2,4,7,25H,3,5-6,8-12H2,(H3,19,21,22,23).
What are the key properties of 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone?
1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone has a molecular weight of 356.43 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3-hydroxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 56894642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).