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

C31H34N6O3 — CID 11844764

IUPAC(2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C31H34N6O3/c1-22-8-7-9-23(2)29(22)40-31(38)37(26-10-5-6-11-27(26)39-4)28-16-17-32-30(34-28)33-24-12-14-25(15-13-24)36-20-18-35(3)19-21-36/h5-17H,18-21H2,1-4H3,(H,32,33,34)
InChIKeyHKVXJSFCIOPEBO-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.93
Rot. Bonds7

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

(2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11844764) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
PubChem CID11844764
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name(2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C31H34N6O3/c1-22-8-7-9-23(2)29(22)40-31(38)37(26-10-5-6-11-27(26)39-4)28-16-17-32-30(34-28)33-24-12-14-25(15-13-24)36-20-18-35(3)19-21-36/h5-17H,18-21H2,1-4H3,(H,32,33,34)
InChIKeyHKVXJSFCIOPEBO-UHFFFAOYSA-N
XLogP5.93
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 11844764) is (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is HKVXJSFCIOPEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-22-8-7-9-23(2)29(22)40-31(38)37(26-10-5-6-11-27(26)39-4)28-16-17-32-30(34-28)33-24-12-14-25(15-13-24)36-20-18-35(3)19-21-36/h5-17H,18-21H2,1-4H3,(H,32,33,34).
What are the key properties of (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11844764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).