(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone

C18H19N7O — CID 134809237

IUPAC(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCNc2cnc(Nc3ccccc3)nc2C1
InChIInChI=1S/C18H19N7O/c1-24-16(7-8-21-24)17(26)25-10-9-19-14-11-20-18(23-15(14)12-25)22-13-5-3-2-4-6-13/h2-8,11,19H,9-10,12H2,1H3,(H,20,22,23)
InChIKeyHBPDXGPPWNBEAX-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.02
Rot. Bonds3

About (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone

(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone (PubChem CID 134809237) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone
PubChem CID134809237
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCNc2cnc(Nc3ccccc3)nc2C1
InChIInChI=1S/C18H19N7O/c1-24-16(7-8-21-24)17(26)25-10-9-19-14-11-20-18(23-15(14)12-25)22-13-5-3-2-4-6-13/h2-8,11,19H,9-10,12H2,1H3,(H,20,22,23)
InChIKeyHBPDXGPPWNBEAX-UHFFFAOYSA-N
XLogP2.02
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone
CID 134805534
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone
CID 134805850
[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
CID 134810289
1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 62317121
(2-methylpyrazol-3-yl)-piperazin-1-ylmethanone;dihydrochloride
CID 126965683
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
CID 134805168
[(3S)-3-methylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 81428793
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
4-anilino-N,N-dimethyl-1-(2-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
CID 155874172
(2-ethoxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(2-methylpyrazol-3-yl)methanone
CID 110876371

Frequently Asked Questions

What is the IUPAC name of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone (CID 134809237) is (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCNc2cnc(Nc3ccccc3)nc2C1.
What is the InChIKey of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone?
The InChIKey is HBPDXGPPWNBEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-24-16(7-8-21-24)17(26)25-10-9-19-14-11-20-18(23-15(14)12-25)22-13-5-3-2-4-6-13/h2-8,11,19H,9-10,12H2,1H3,(H,20,22,23).
What are the key properties of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone?
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone has a molecular weight of 349.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 134809237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).