2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate

C21H18Cl3N5O4 — CID 168928456

IUPAC2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate
SMILESCOC(=O)Nc1cc(-c2nccc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)ccc3C)n2)ccn1
InChIInChI=1S/C21H18Cl3N5O4/c1-12-3-4-14(27-20(31)33-11-21(22,23)24)10-15(12)16-6-8-26-18(28-16)13-5-7-25-17(9-13)29-19(30)32-2/h3-10H,11H2,1-2H3,(H,27,31)(H,25,29,30)
InChIKeyMKEMYIWQQCQCNN-UHFFFAOYSA-N
MW510.77 g/mol
LogP5.61
Rot. Bonds5

About 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate

2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate (PubChem CID 168928456) has the molecular formula C21H18Cl3N5O4 and a molecular weight of 510.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate
PubChem CID168928456
Molecular FormulaC21H18Cl3N5O4
Molecular Weight510.77 g/mol
Exact Mass509.04
IUPAC Name2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate
SMILESCOC(=O)Nc1cc(-c2nccc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)ccc3C)n2)ccn1
InChIInChI=1S/C21H18Cl3N5O4/c1-12-3-4-14(27-20(31)33-11-21(22,23)24)10-15(12)16-6-8-26-18(28-16)13-5-7-25-17(9-13)29-19(30)32-2/h3-10H,11H2,1-2H3,(H,27,31)(H,25,29,30)
InChIKeyMKEMYIWQQCQCNN-UHFFFAOYSA-N
XLogP5.61
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate
CID 168928631
methyl N-[4-[2-(5-amino-2-methylphenyl)pyrimidin-4-yl]-2-pyridinyl]carbamate
CID 168929213
methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate
CID 168929736
N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176572506
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 168930367
N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 168929276
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
CID 170516560
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
methyl N-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-pyridinyl]carbamate
CID 166473361
6-methyl-5-[2-[2-(methylamino)-4-pyridinyl]pyrimidin-4-yl]-N-(2,2,2-trichloroethyl)pyridin-3-amine
CID 168928871
2,2,2-trichloroethyl N-pyrazin-2-ylcarbamate
CID 68777403

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate (CID 168928456) is 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate is COC(=O)Nc1cc(-c2nccc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)ccc3C)n2)ccn1.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate?
The InChIKey is MKEMYIWQQCQCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O4/c1-12-3-4-14(27-20(31)33-11-21(22,23)24)10-15(12)16-6-8-26-18(28-16)13-5-7-25-17(9-13)29-19(30)32-2/h3-10H,11H2,1-2H3,(H,27,31)(H,25,29,30).
What are the key properties of 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate?
2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate has a molecular weight of 510.77 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate is sourced from PubChem (CID 168928456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).