N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide

C27H34N6O5 — CID 59380897

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide
SMILESCOc1cc(OC)nc(C2CCCCC2C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)n1
InChIInChI=1S/C27H34N6O5/c1-27(2,3)20-14-21(33-38-20)30-26(35)29-17-12-10-16(11-13-17)28-25(34)19-9-7-6-8-18(19)24-31-22(36-4)15-23(32-24)37-5/h10-15,18-19H,6-9H2,1-5H3,(H,28,34)(H2,29,30,33,35)
InChIKeyCTZOKOAAUJRRBC-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.34
Rot. Bonds7

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide (PubChem CID 59380897) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide
PubChem CID59380897
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide
SMILESCOc1cc(OC)nc(C2CCCCC2C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)n1
InChIInChI=1S/C27H34N6O5/c1-27(2,3)20-14-21(33-38-20)30-26(35)29-17-12-10-16(11-13-17)28-25(34)19-9-7-6-8-18(19)24-31-22(36-4)15-23(32-24)37-5/h10-15,18-19H,6-9H2,1-5H3,(H,28,34)(H2,29,30,33,35)
InChIKeyCTZOKOAAUJRRBC-UHFFFAOYSA-N
XLogP5.34
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide (CID 59380897) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide is COc1cc(OC)nc(C2CCCCC2C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)n1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide?
The InChIKey is CTZOKOAAUJRRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-27(2,3)20-14-21(33-38-20)30-26(35)29-17-12-10-16(11-13-17)28-25(34)19-9-7-6-8-18(19)24-31-22(36-4)15-23(32-24)37-5/h10-15,18-19H,6-9H2,1-5H3,(H,28,34)(H2,29,30,33,35).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 59380897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).