2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C18H25N5O2 — CID 97390403

IUPAC2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCC(C)N(C)Cc1cc(=O)n2c(n1)CN(C(=O)c1ccc[nH]1)CCC2
InChIInChI=1S/C18H25N5O2/c1-13(2)21(3)11-14-10-17(24)23-9-5-8-22(12-16(23)20-14)18(25)15-6-4-7-19-15/h4,6-7,10,13,19H,5,8-9,11-12H2,1-3H3
InChIKeyCLGFZXDFSKXBEI-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.46
Rot. Bonds4

About 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97390403) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97390403
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCC(C)N(C)Cc1cc(=O)n2c(n1)CN(C(=O)c1ccc[nH]1)CCC2
InChIInChI=1S/C18H25N5O2/c1-13(2)21(3)11-14-10-17(24)23-9-5-8-22(12-16(23)20-14)18(25)15-6-4-7-19-15/h4,6-7,10,13,19H,5,8-9,11-12H2,1-3H3
InChIKeyCLGFZXDFSKXBEI-UHFFFAOYSA-N
XLogP1.46
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97390403) is 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is CC(C)N(C)Cc1cc(=O)n2c(n1)CN(C(=O)c1ccc[nH]1)CCC2.
What is the InChIKey of 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is CLGFZXDFSKXBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13(2)21(3)11-14-10-17(24)23-9-5-8-22(12-16(23)20-14)18(25)15-6-4-7-19-15/h4,6-7,10,13,19H,5,8-9,11-12H2,1-3H3.
What are the key properties of 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 343.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97390403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).