tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid

C30H36Cl2N8O6 — CID 167551303

IUPACtert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=CO.O=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C17H21ClN4O3.C12H13ClN4O.CH2O2/c1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14;13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7;2-1-3/h8-10H,4-7H2,1-3H3,(H,20,21,23);5-7,14H,1-4H2,(H,16,17,18);1H,(H,2,3)
InChIKeyCKZVZVNFKGVQPW-UHFFFAOYSA-N
MW675.57 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid

tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid (PubChem CID 167551303) has the molecular formula C30H36Cl2N8O6 and a molecular weight of 675.57 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid
PubChem CID167551303
Molecular FormulaC30H36Cl2N8O6
Molecular Weight675.57 g/mol
Exact Mass674.21
IUPAC Nametert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=CO.O=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C17H21ClN4O3.C12H13ClN4O.CH2O2/c1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14;13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7;2-1-3/h8-10H,4-7H2,1-3H3,(H,20,21,23);5-7,14H,1-4H2,(H,16,17,18);1H,(H,2,3)
InChIKeyCKZVZVNFKGVQPW-UHFFFAOYSA-N
XLogP4.23
TPSA196.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.57
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
The IUPAC name of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid (CID 167551303) is tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid.
What is the SMILES notation for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
The canonical SMILES for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid is CC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.O=CO.O=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12.
What is the InChIKey of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
The InChIKey is CKZVZVNFKGVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3.C12H13ClN4O.CH2O2/c1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14;13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7;2-1-3/h8-10H,4-7H2,1-3H3,(H,20,21,23);5-7,14H,1-4H2,(H,16,17,18);1H,(H,2,3).
What are the key properties of tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid?
tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid has a molecular weight of 675.57 g/mol, XLogP of 4.23, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;formic acid is sourced from PubChem (CID 167551303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).