[2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate

C17H15ClF3N5O3 — CID 70474524

IUPAC[2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate
SMILESCC1=C(OC(=O)OCC(F)(F)F)C(c2ccccc2Cl)c2c(N)nc(N)nc2N1
InChIInChI=1S/C17H15ClF3N5O3/c1-7-12(29-16(27)28-6-17(19,20)21)10(8-4-2-3-5-9(8)18)11-13(22)25-15(23)26-14(11)24-7/h2-5,10H,6H2,1H3,(H5,22,23,24,25,26)
InChIKeyDDRWNTCPBFLIGX-UHFFFAOYSA-N
MW429.79 g/mol
LogP3.80
Rot. Bonds3

About [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate

[2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate (PubChem CID 70474524) has the molecular formula C17H15ClF3N5O3 and a molecular weight of 429.79 g/mol. Its IUPAC name is [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate.

Molecular Properties

Compound Name[2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate
PubChem CID70474524
Molecular FormulaC17H15ClF3N5O3
Molecular Weight429.79 g/mol
Exact Mass429.08
IUPAC Name[2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate
SMILESCC1=C(OC(=O)OCC(F)(F)F)C(c2ccccc2Cl)c2c(N)nc(N)nc2N1
InChIInChI=1S/C17H15ClF3N5O3/c1-7-12(29-16(27)28-6-17(19,20)21)10(8-4-2-3-5-9(8)18)11-13(22)25-15(23)26-14(11)24-7/h2-5,10H,6H2,1H3,(H5,22,23,24,25,26)
InChIKeyDDRWNTCPBFLIGX-UHFFFAOYSA-N
XLogP3.80
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2,4-diamino-5-(2-fluorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] methyl carbonate
CID 70354531
[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 23182937
[4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 67795489
[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate
CID 70517950
propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
CID 71586425
[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate
CID 70474386
[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70474320
methyl 2-[4-(2-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
CID 71158465
ethyl [2-methyl-5-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridin-3-yl] carbonate
CID 70382390
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
CID 63661327
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
CID 23215646

Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate?
The IUPAC name of [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate (CID 70474524) is [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate.
What is the SMILES notation for [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate?
The canonical SMILES for [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate is CC1=C(OC(=O)OCC(F)(F)F)C(c2ccccc2Cl)c2c(N)nc(N)nc2N1.
What is the InChIKey of [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate?
The InChIKey is DDRWNTCPBFLIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O3/c1-7-12(29-16(27)28-6-17(19,20)21)10(8-4-2-3-5-9(8)18)11-13(22)25-15(23)26-14(11)24-7/h2-5,10H,6H2,1H3,(H5,22,23,24,25,26).
What are the key properties of [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate?
[2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate has a molecular weight of 429.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate is sourced from PubChem (CID 70474524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).