4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide

C9H14N4O — CID 154212444

IUPAC4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
SMILESNC(=O)C1=CCN2CCNCCC2=N1
InChIInChI=1S/C9H14N4O/c10-9(14)7-2-5-13-6-4-11-3-1-8(13)12-7/h2,11H,1,3-6H2,(H2,10,14)
InChIKeyUFBGFYWCJZXOEE-UHFFFAOYSA-N
MW194.24 g/mol
LogP-0.94
Rot. Bonds1

About 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide

4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide (PubChem CID 154212444) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
PubChem CID154212444
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
SMILESNC(=O)C1=CCN2CCNCCC2=N1
InChIInChI=1S/C9H14N4O/c10-9(14)7-2-5-13-6-4-11-3-1-8(13)12-7/h2,11H,1,3-6H2,(H2,10,14)
InChIKeyUFBGFYWCJZXOEE-UHFFFAOYSA-N
XLogP-0.94
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6,7,8,9,10-Hexahydropyrimido[1,2-a]azepine-2-carboxamide
CID 67377057
6,7,8,9-tetrahydro-4H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 69401963
3-[2-(1,4-Diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 63769196
5-amino-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidin-6-one
CID 114207014
2-[(dimethylamino)methyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 124236725
2-(diethylaminomethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 124238791
2-[[methyl(propan-2-yl)amino]methyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 124245016
2-[2-(diethylamino)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978385
2-[2-(diethylamino)ethyl]-4-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 136095400
2-[2-(diethylamino)ethyl]-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136095712
2-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methyl-1H-pyrimidin-6-one
CID 136326536
4-(aminomethyl)-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidin-6-one
CID 136326571

Frequently Asked Questions

What is the IUPAC name of 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
The IUPAC name of 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide (CID 154212444) is 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
The canonical SMILES for 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide is NC(=O)C1=CCN2CCNCCC2=N1.
What is the InChIKey of 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
The InChIKey is UFBGFYWCJZXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c10-9(14)7-2-5-13-6-4-11-3-1-8(13)12-7/h2,11H,1,3-6H2,(H2,10,14).
What are the key properties of 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide?
4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide has a molecular weight of 194.24 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8,9,10-hexahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 154212444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).