6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane

C31H42Cl3FN8O3 — CID 167574262

IUPAC6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane
SMILESCCCCl.COCCN1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12.[2H]CF
InChIInChI=1S/C15H19ClN4O2.C12H13ClN4O.C3H7Cl.CH3F/c1-22-7-6-20-4-2-10(3-5-20)14-18-12-9-17-13(16)8-11(12)15(21)19-14;13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7;1-2-3-4;1-2/h8-10H,2-7H2,1H3,(H,18,19,21);5-7,14H,1-4H2,(H,16,17,18);2-3H2,1H3;1H3/i;;;1D
InChIKeyGHVFGBKWCFBTBY-PBJKEDEQSA-N
MW701.09 g/mol
LogP5.46
Rot. Bonds6

About 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane

6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane (PubChem CID 167574262) has the molecular formula C31H42Cl3FN8O3 and a molecular weight of 701.09 g/mol. Its IUPAC name is 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane.

Molecular Properties

Compound Name6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane
PubChem CID167574262
Molecular FormulaC31H42Cl3FN8O3
Molecular Weight701.09 g/mol
Exact Mass699.25
IUPAC Name6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane
SMILESCCCCl.COCCN1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12.[2H]CF
InChIInChI=1S/C15H19ClN4O2.C12H13ClN4O.C3H7Cl.CH3F/c1-22-7-6-20-4-2-10(3-5-20)14-18-12-9-17-13(16)8-11(12)15(21)19-14;13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7;1-2-3-4;1-2/h8-10H,2-7H2,1H3,(H,18,19,21);5-7,14H,1-4H2,(H,16,17,18);2-3H2,1H3;1H3/i;;;1D
InChIKeyGHVFGBKWCFBTBY-PBJKEDEQSA-N
XLogP5.46
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.09
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane?
The IUPAC name of 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane (CID 167574262) is 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane.
What is the SMILES notation for 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane?
The canonical SMILES for 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane is CCCCl.COCCN1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12.[2H]CF.
What is the InChIKey of 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane?
The InChIKey is GHVFGBKWCFBTBY-PBJKEDEQSA-N. The full InChI is InChI=1S/C15H19ClN4O2.C12H13ClN4O.C3H7Cl.CH3F/c1-22-7-6-20-4-2-10(3-5-20)14-18-12-9-17-13(16)8-11(12)15(21)19-14;13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7;1-2-3-4;1-2/h8-10H,2-7H2,1H3,(H,18,19,21);5-7,14H,1-4H2,(H,16,17,18);2-3H2,1H3;1H3/i;;;1D.
What are the key properties of 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane?
6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane has a molecular weight of 701.09 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(2-methoxyethyl)piperidin-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;1-chloropropane;deuterio(fluoro)methane is sourced from PubChem (CID 167574262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).