tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate

C24H24IN5O3 — CID 24787209

IUPACtert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(Nc2ccc(I)cc2)c(C#N)c(OCc2ccccc2)n1
InChIInChI=1S/C24H24IN5O3/c1-24(2,3)33-23(31)30(4)22-28-20(27-18-12-10-17(25)11-13-18)19(14-26)21(29-22)32-15-16-8-6-5-7-9-16/h5-13H,15H2,1-4H3,(H,27,28,29)
InChIKeyOXPXMBNSENJIBM-UHFFFAOYSA-N
MW557.39 g/mol
LogP5.65
Rot. Bonds6

About tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate

tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate (PubChem CID 24787209) has the molecular formula C24H24IN5O3 and a molecular weight of 557.39 g/mol. Its IUPAC name is tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate
PubChem CID24787209
Molecular FormulaC24H24IN5O3
Molecular Weight557.39 g/mol
Exact Mass557.09
IUPAC Nametert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(Nc2ccc(I)cc2)c(C#N)c(OCc2ccccc2)n1
InChIInChI=1S/C24H24IN5O3/c1-24(2,3)33-23(31)30(4)22-28-20(27-18-12-10-17(25)11-13-18)19(14-26)21(29-22)32-15-16-8-6-5-7-9-16/h5-13H,15H2,1-4H3,(H,27,28,29)
InChIKeyOXPXMBNSENJIBM-UHFFFAOYSA-N
XLogP5.65
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.39
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate
CID 24788081
2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
CID 24879829
tert-butyl N-(1-benzyl-4-phenylimidazol-2-yl)-N-methylcarbamate
CID 90795645
(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
CID 159806385
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68842090
4-methoxy-2-(4-phenylmethoxyanilino)pyridine-3-carbonitrile
CID 1475663
tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate
CID 168927877
N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine
CID 174962993
tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate
CID 146225357
sodium;(2R)-2-amino-4-methylpentanamide;4-chloro-6-(4-iodoanilino)-2-methylpyrimidine-5-carbonitrile;4,6-dichloro-2-methylpyrimidine-5-carbonitrile;ethaneperoxoic acid;2-formyl-4-(4-iodoanilino)-6-phenylmethoxypyrimidine-5-carbonitrile;hydride;4-iodoaniline;bis(4-(4-iodoanilino)-2-methyl-6-phenylmethoxypyrimidine-5-carbonitrile);methyliminophosphane;phenylmethanol;sulfur dioxide;hydrochloride
CID 162015114
tert-butyl N-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171055996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate (CID 24787209) is tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nc(Nc2ccc(I)cc2)c(C#N)c(OCc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate?
The InChIKey is OXPXMBNSENJIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN5O3/c1-24(2,3)33-23(31)30(4)22-28-20(27-18-12-10-17(25)11-13-18)19(14-26)21(29-22)32-15-16-8-6-5-7-9-16/h5-13H,15H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate?
tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate has a molecular weight of 557.39 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 24787209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).