[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone

C17H21N5O2 — CID 97475858

IUPAC[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1Cc2cncn2C[C@H](COCC2CC2)C1
InChIInChI=1S/C17H21N5O2/c23-17(16-3-4-18-11-20-16)21-6-14(10-24-9-13-1-2-13)7-22-12-19-5-15(22)8-21/h3-5,11-14H,1-2,6-10H2/t14-/m1/s1
InChIKeyYYRPKHLZTFGCMF-CQSZACIVSA-N
MW327.39 g/mol
LogP1.37
Rot. Bonds5

About [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone

[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone (PubChem CID 97475858) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
PubChem CID97475858
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1Cc2cncn2C[C@H](COCC2CC2)C1
InChIInChI=1S/C17H21N5O2/c23-17(16-3-4-18-11-20-16)21-6-14(10-24-9-13-1-2-13)7-22-12-19-5-15(22)8-21/h3-5,11-14H,1-2,6-10H2/t14-/m1/s1
InChIKeyYYRPKHLZTFGCMF-CQSZACIVSA-N
XLogP1.37
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 53602022
(2-Methylpyrimidin-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53608900
N,N-diethyl-2-propan-2-ylimidazo[1,2-a]pyrimidine-7-carboxamide
CID 89954351
Tert-butyl 4-(2-imidazol-1-ylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 172330627
[4-[(5-Chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 53588817
2-isopropyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrimidine-4-carboxamide
CID 91830010
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 97475809
[(6R)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 97475810
[(6R)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97475859
[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97475948
[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97475949
[(6R)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97482679

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone (CID 97475858) is [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1Cc2cncn2C[C@H](COCC2CC2)C1.
What is the InChIKey of [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
The InChIKey is YYRPKHLZTFGCMF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17(16-3-4-18-11-20-16)21-6-14(10-24-9-13-1-2-13)7-22-12-19-5-15(22)8-21/h3-5,11-14H,1-2,6-10H2/t14-/m1/s1.
What are the key properties of [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone has a molecular weight of 327.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97475858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).