(2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate

C30H32N6O2 — CID 11844349

IUPAC(2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate
SMILESCc1cccc(C)c1OC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C30H32N6O2/c1-22-8-7-9-23(2)28(22)38-30(37)36(26-10-5-4-6-11-26)27-16-17-31-29(33-27)32-24-12-14-25(15-13-24)35-20-18-34(3)19-21-35/h4-17H,18-21H2,1-3H3,(H,31,32,33)
InChIKeyJHOJBACWBQNOPM-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.93
Rot. Bonds6

About (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate

(2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate (PubChem CID 11844349) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate
PubChem CID11844349
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name(2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate
SMILESCc1cccc(C)c1OC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C30H32N6O2/c1-22-8-7-9-23(2)28(22)38-30(37)36(26-10-5-4-6-11-26)27-16-17-31-29(33-27)32-24-12-14-25(15-13-24)35-20-18-34(3)19-21-35/h4-17H,18-21H2,1-3H3,(H,31,32,33)
InChIKeyJHOJBACWBQNOPM-UHFFFAOYSA-N
XLogP5.93
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate (CID 11844349) is (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate is Cc1cccc(C)c1OC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate?
The InChIKey is JHOJBACWBQNOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-22-8-7-9-23(2)28(22)38-30(37)36(26-10-5-4-6-11-26)27-16-17-31-29(33-27)32-24-12-14-25(15-13-24)35-20-18-34(3)19-21-35/h4-17H,18-21H2,1-3H3,(H,31,32,33).
What are the key properties of (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate?
(2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate has a molecular weight of 508.63 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-phenylcarbamate is sourced from PubChem (CID 11844349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).