2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone

C21H28ClN5O — CID 162643439

IUPAC2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C21H28ClN5O/c1-21(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16-18(27(15)17(28)12-22)19(23)26-20(24)25-16/h4-5,7-8,15H,6,9-12H2,1-3H3,(H4,23,24,25,26)
InChIKeyYEHBQHGYKVRZGN-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.46
Rot. Bonds4

About 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone

2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162643439) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162643439
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C21H28ClN5O/c1-21(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16-18(27(15)17(28)12-22)19(23)26-20(24)25-16/h4-5,7-8,15H,6,9-12H2,1-3H3,(H4,23,24,25,26)
InChIKeyYEHBQHGYKVRZGN-UHFFFAOYSA-N
XLogP3.46
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162643439) is 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is CC(C)(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is YEHBQHGYKVRZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-21(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16-18(27(15)17(28)12-22)19(23)26-20(24)25-16/h4-5,7-8,15H,6,9-12H2,1-3H3,(H4,23,24,25,26).
What are the key properties of 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 401.94 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162643439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).