(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

C27H27N5O3 — CID 90931368

IUPAC(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
SMILESCCOc1ccccc1OC(=O)N(c1ccnc(Nc2cccc(N)c2)n1)c1c(C)cccc1C
InChIInChI=1S/C27H27N5O3/c1-4-34-22-13-5-6-14-23(22)35-27(33)32(25-18(2)9-7-10-19(25)3)24-15-16-29-26(31-24)30-21-12-8-11-20(28)17-21/h5-17H,4,28H2,1-3H3,(H,29,30,31)
InChIKeyMNWITBMSKWYAQB-UHFFFAOYSA-N
MW469.55 g/mol
LogP6.16
Rot. Bonds7

About (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 90931368) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
PubChem CID90931368
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
SMILESCCOc1ccccc1OC(=O)N(c1ccnc(Nc2cccc(N)c2)n1)c1c(C)cccc1C
InChIInChI=1S/C27H27N5O3/c1-4-34-22-13-5-6-14-23(22)35-27(33)32(25-18(2)9-7-10-19(25)3)24-15-16-29-26(31-24)30-21-12-8-11-20(28)17-21/h5-17H,4,28H2,1-3H3,(H,29,30,31)
InChIKeyMNWITBMSKWYAQB-UHFFFAOYSA-N
XLogP6.16
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
CID 11353998
(2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11398973
naphthalen-2-yl N-(2,6-dimethylphenyl)-N-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 11354034
(2,4-dimethoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-(4-sulfamoylanilino)pyrimidin-4-yl]carbamate
CID 11478388
(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69062433
naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786799
(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786835
(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate
CID 69064925
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456184
S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 123513402
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (CID 90931368) is (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is CCOc1ccccc1OC(=O)N(c1ccnc(Nc2cccc(N)c2)n1)c1c(C)cccc1C.
What is the InChIKey of (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?
The InChIKey is MNWITBMSKWYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-4-34-22-13-5-6-14-23(22)35-27(33)32(25-18(2)9-7-10-19(25)3)24-15-16-29-26(31-24)30-21-12-8-11-20(28)17-21/h5-17H,4,28H2,1-3H3,(H,29,30,31).
What are the key properties of (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?
(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 469.55 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 90931368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).