2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate

C19H17Cl3N6O2 — CID 168928631

IUPAC2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate
SMILESCNc1cc(-c2ccnc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)cnc3C)n2)ccn1
InChIInChI=1S/C19H17Cl3N6O2/c1-11-14(8-13(9-26-11)27-18(29)30-10-19(20,21)22)17-25-6-4-15(28-17)12-3-5-24-16(7-12)23-2/h3-9H,10H2,1-2H3,(H,23,24)(H,27,29)
InChIKeyIOLUMLHQEQFFRW-UHFFFAOYSA-N
MW467.74 g/mol
LogP4.87
Rot. Bonds5

About 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate

2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate (PubChem CID 168928631) has the molecular formula C19H17Cl3N6O2 and a molecular weight of 467.74 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate
PubChem CID168928631
Molecular FormulaC19H17Cl3N6O2
Molecular Weight467.74 g/mol
Exact Mass466.05
IUPAC Name2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate
SMILESCNc1cc(-c2ccnc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)cnc3C)n2)ccn1
InChIInChI=1S/C19H17Cl3N6O2/c1-11-14(8-13(9-26-11)27-18(29)30-10-19(20,21)22)17-25-6-4-15(28-17)12-3-5-24-16(7-12)23-2/h3-9H,10H2,1-2H3,(H,23,24)(H,27,29)
InChIKeyIOLUMLHQEQFFRW-UHFFFAOYSA-N
XLogP4.87
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.74
LogP ≤ 54.87
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-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate
CID 168928456
6-methyl-5-[2-[2-(methylamino)-4-pyridinyl]pyrimidin-4-yl]-N-(2,2,2-trichloroethyl)pyridin-3-amine
CID 168928871
N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]-2-(1-propylcyclopropyl)pyridine-4-carboxamide
CID 168929782
methyl N-[4-[2-(5-amino-2-methylphenyl)pyrimidin-4-yl]-2-pyridinyl]carbamate
CID 168929213
2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 168929567
2-[[4-(5-amino-2-methyl-3-pyridinyl)-6-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]ethanol
CID 168928493
methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate
CID 168929128
(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide
CID 168929307
2,2,2-trichloroethyl N-pyrazin-2-ylcarbamate
CID 68777403
methyl N-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-pyridinyl]carbamate
CID 166473361
methyl N-[3-[2-(methylamino)-4-pyridinyl]phenyl]carbamate
CID 123674082
N-[4-[2-[2-methyl-5-(methylamino)phenyl]pyrimidin-4-yl]-2-pyridinyl]acetamide;2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 168930442

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate (CID 168928631) is 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate is CNc1cc(-c2ccnc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)cnc3C)n2)ccn1.
What is the InChIKey of 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate?
The InChIKey is IOLUMLHQEQFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N6O2/c1-11-14(8-13(9-26-11)27-18(29)30-10-19(20,21)22)17-25-6-4-15(28-17)12-3-5-24-16(7-12)23-2/h3-9H,10H2,1-2H3,(H,23,24)(H,27,29).
What are the key properties of 2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate?
2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate has a molecular weight of 467.74 g/mol, XLogP of 4.87, 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-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 168928631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).