9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C19H25N5O2 — CID 97382237

IUPAC9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCn1cccc1C(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C19H25N5O2/c1-21-7-4-6-16(21)19(26)23-10-5-11-24-17(14-23)20-15(12-18(24)25)13-22-8-2-3-9-22/h4,6-7,12H,2-3,5,8-11,13-14H2,1H3
InChIKeyGVHXDCMFHJANBV-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.22
Rot. Bonds3

About 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382237) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382237
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCn1cccc1C(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C19H25N5O2/c1-21-7-4-6-16(21)19(26)23-10-5-11-24-17(14-23)20-15(12-18(24)25)13-22-8-2-3-9-22/h4,6-7,12H,2-3,5,8-11,13-14H2,1H3
InChIKeyGVHXDCMFHJANBV-UHFFFAOYSA-N
XLogP1.22
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
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9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382244
(1-methylpyrrol-2-yl)-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110107646
(1-methylpyrrol-2-yl)-[(6S)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462807
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
(1-methylpyrrol-2-yl)-[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97384435
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124990157
1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide
CID 97467807
2-[(furan-2-carbonylamino)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97467794
[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97452925
1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 134711726
[2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 97390271

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382237) is 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is Cn1cccc1C(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.
What is the InChIKey of 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is GVHXDCMFHJANBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-21-7-4-6-16(21)19(26)23-10-5-11-24-17(14-23)20-15(12-18(24)25)13-22-8-2-3-9-22/h4,6-7,12H,2-3,5,8-11,13-14H2,1H3.
What are the key properties of 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 355.44 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).