(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid

C15H19ClN4O2 — CID 155182983

IUPAC(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid
SMILESCCCCC[C@@](C)(Nc1nc(Cl)nc2cccnc12)C(=O)O
InChIInChI=1S/C15H19ClN4O2/c1-3-4-5-8-15(2,13(21)22)20-12-11-10(7-6-9-17-11)18-14(16)19-12/h6-7,9H,3-5,8H2,1-2H3,(H,21,22)(H,18,19,20)/t15-/m1/s1
InChIKeyLLYSZCROMMIQIU-OAHLLOKOSA-N
MW322.80 g/mol
LogP3.51
Rot. Bonds7

About (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid

(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid (PubChem CID 155182983) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid
PubChem CID155182983
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Name(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid
SMILESCCCCC[C@@](C)(Nc1nc(Cl)nc2cccnc12)C(=O)O
InChIInChI=1S/C15H19ClN4O2/c1-3-4-5-8-15(2,13(21)22)20-12-11-10(7-6-9-17-11)18-14(16)19-12/h6-7,9H,3-5,8H2,1-2H3,(H,21,22)(H,18,19,20)/t15-/m1/s1
InChIKeyLLYSZCROMMIQIU-OAHLLOKOSA-N
XLogP3.51
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid?
The IUPAC name of (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid (CID 155182983) is (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid?
The canonical SMILES for (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid is CCCCC[C@@](C)(Nc1nc(Cl)nc2cccnc12)C(=O)O.
What is the InChIKey of (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid?
The InChIKey is LLYSZCROMMIQIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-3-4-5-8-15(2,13(21)22)20-12-11-10(7-6-9-17-11)18-14(16)19-12/h6-7,9H,3-5,8H2,1-2H3,(H,21,22)(H,18,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid?
(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid has a molecular weight of 322.80 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 155182983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).