[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C27H30Cl2N6O2 — CID 59670450

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C27H30Cl2N6O2/c1-17-23(25(32-37-17)24-20(28)6-3-7-21(24)29)26(36)34-10-8-18-16-30-27(31-22(18)9-11-34)35-14-12-33(13-15-35)19-4-2-5-19/h3,6-7,16,19H,2,4-5,8-15H2,1H3
InChIKeyYCSDWCZGTCHBHG-UHFFFAOYSA-N
MW541.48 g/mol
LogP4.66
Rot. Bonds4

About [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 59670450) has the molecular formula C27H30Cl2N6O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID59670450
Molecular FormulaC27H30Cl2N6O2
Molecular Weight541.48 g/mol
Exact Mass540.18
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C27H30Cl2N6O2/c1-17-23(25(32-37-17)24-20(28)6-3-7-21(24)29)26(36)34-10-8-18-16-30-27(31-22(18)9-11-34)35-14-12-33(13-15-35)19-4-2-5-19/h3,6-7,16,19H,2,4-5,8-15H2,1H3
InChIKeyYCSDWCZGTCHBHG-UHFFFAOYSA-N
XLogP4.66
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 59670450) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is YCSDWCZGTCHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O2/c1-17-23(25(32-37-17)24-20(28)6-3-7-21(24)29)26(36)34-10-8-18-16-30-27(31-22(18)9-11-34)35-14-12-33(13-15-35)19-4-2-5-19/h3,6-7,16,19H,2,4-5,8-15H2,1H3.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 541.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 59670450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).