(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C20H27N7O — CID 131681895

IUPAC(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1ncnc(C(=O)N2CCc3ncnc(N4CCN(C)CC4)c3CC2)c1C
InChIInChI=1S/C20H27N7O/c1-14-15(2)21-12-23-18(14)20(28)27-6-4-16-17(5-7-27)22-13-24-19(16)26-10-8-25(3)9-11-26/h12-13H,4-11H2,1-3H3
InChIKeyUTSCMQXJSIZLMI-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.88
Rot. Bonds2

About (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 131681895) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID131681895
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1ncnc(C(=O)N2CCc3ncnc(N4CCN(C)CC4)c3CC2)c1C
InChIInChI=1S/C20H27N7O/c1-14-15(2)21-12-23-18(14)20(28)27-6-4-16-17(5-7-27)22-13-24-19(16)26-10-8-25(3)9-11-26/h12-13H,4-11H2,1-3H3
InChIKeyUTSCMQXJSIZLMI-UHFFFAOYSA-N
XLogP0.88
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone
CID 131680182
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171687961
(5,6-dimethylpyrimidin-4-yl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131697177
(5,6-dimethylpyrimidin-4-yl)-[4-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 131696994
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
CID 131685908
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
4-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 105474539
[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 155878288
5-iodo-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 99983541
[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
CID 143595325

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 131681895) is (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is Cc1ncnc(C(=O)N2CCc3ncnc(N4CCN(C)CC4)c3CC2)c1C.
What is the InChIKey of (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is UTSCMQXJSIZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-14-15(2)21-12-23-18(14)20(28)27-6-4-16-17(5-7-27)22-13-24-19(16)26-10-8-25(3)9-11-26/h12-13H,4-11H2,1-3H3.
What are the key properties of (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
(5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethylpyrimidin-4-yl)-[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 131681895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).