tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H27ClN4O4 — CID 122425079

IUPACtert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)n2)cc1
InChIInChI=1S/C21H27ClN4O4/c1-13-8-10-14(11-9-13)23-15-12-16(25-17(22)24-15)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7/h8-12H,1-7H3,(H,23,24,25)
InChIKeyYQHAONULDULPGF-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122425079) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122425079
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)n2)cc1
InChIInChI=1S/C21H27ClN4O4/c1-13-8-10-14(11-9-13)23-15-12-16(25-17(22)24-15)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7/h8-12H,1-7H3,(H,23,24,25)
InChIKeyYQHAONULDULPGF-UHFFFAOYSA-N
XLogP5.86
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
N-[4-[(2,6-dichloropyrimidin-4-yl)amino]phenyl]acetamide
CID 10613916
tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate
CID 137388029
tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate
CID 146225357
1-N-(2-chloro-6-methylpyrimidin-4-yl)-4-N-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
CID 108777581
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 46268011
4-[[3,4-dimethyl-6-(4-methylanilino)-2-pyridinyl]amino]benzoic acid
CID 59010294
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
(E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122297795
2-methyl-6-(4-methylanilino)pyrimidine-4-carboxylic acid
CID 82293663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122425079) is tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)n2)cc1.
What is the InChIKey of tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YQHAONULDULPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-13-8-10-14(11-9-13)23-15-12-16(25-17(22)24-15)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7/h8-12H,1-7H3,(H,23,24,25).
What are the key properties of tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 434.92 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122425079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).