methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate

C14H15ClF2N4O2 — CID 122585045

IUPACmethyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate
SMILESCOC(=O)[C@@H](CCC(C)(F)F)Nc1nc(Cl)nc2cccnc12
InChIInChI=1S/C14H15ClF2N4O2/c1-14(16,17)6-5-9(12(22)23-2)19-11-10-8(4-3-7-18-10)20-13(15)21-11/h3-4,7,9H,5-6H2,1-2H3,(H,19,20,21)/t9-/m1/s1
InChIKeyYDVDAOSZPYRNTG-SECBINFHSA-N
MW344.75 g/mol
LogP3.07
Rot. Bonds6

About methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate

methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate (PubChem CID 122585045) has the molecular formula C14H15ClF2N4O2 and a molecular weight of 344.75 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate
PubChem CID122585045
Molecular FormulaC14H15ClF2N4O2
Molecular Weight344.75 g/mol
Exact Mass344.09
IUPAC Namemethyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate
SMILESCOC(=O)[C@@H](CCC(C)(F)F)Nc1nc(Cl)nc2cccnc12
InChIInChI=1S/C14H15ClF2N4O2/c1-14(16,17)6-5-9(12(22)23-2)19-11-10-8(4-3-7-18-10)20-13(15)21-11/h3-4,7,9H,5-6H2,1-2H3,(H,19,20,21)/t9-/m1/s1
InChIKeyYDVDAOSZPYRNTG-SECBINFHSA-N
XLogP3.07
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate with MolForge

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Related Compounds

(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol
CID 122585001
N-tert-butyl-2-chloropyrido[3,2-d]pyrimidin-4-amine
CID 155102646
(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid
CID 155182983
(2S)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-N-(2-hydroxy-2-methylpropyl)pentanamide
CID 122584989
(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol
CID 122585247
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
CID 122585007
(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyldecan-2-one
CID 157159263
(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-1-hydroxynonan-4-one
CID 158309204
N-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]hexyl]acetamide
CID 122585199
methyl 3-hydroxy-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 55211793
2-chloro-N-[(3-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-4-amine
CID 118239615
N-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylpentyl]acetamide
CID 134319396

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate?
The IUPAC name of methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate (CID 122585045) is methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate is COC(=O)[C@@H](CCC(C)(F)F)Nc1nc(Cl)nc2cccnc12.
What is the InChIKey of methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate?
The InChIKey is YDVDAOSZPYRNTG-SECBINFHSA-N. The full InChI is InChI=1S/C14H15ClF2N4O2/c1-14(16,17)6-5-9(12(22)23-2)19-11-10-8(4-3-7-18-10)20-13(15)21-11/h3-4,7,9H,5-6H2,1-2H3,(H,19,20,21)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate?
methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate has a molecular weight of 344.75 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5,5-difluorohexanoate is sourced from PubChem (CID 122585045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).