7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid

C13H17N3O4 — CID 83920680

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cnc(C(=O)O)nc2C1
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-5-4-8-6-14-10(11(17)18)15-9(8)7-16/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyMOLAKAWRVIZRPR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.47
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid (PubChem CID 83920680) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
PubChem CID83920680
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cnc(C(=O)O)nc2C1
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-5-4-8-6-14-10(11(17)18)15-9(8)7-16/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyMOLAKAWRVIZRPR-UHFFFAOYSA-N
XLogP1.47
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 167741125
6-methoxycarbonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carboxylic acid
CID 83919128
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 3,4-dihydro-1H-pyrido[3,4-b][1,7]naphthyridine-2-carboxylate
CID 146330523
tert-butyl 2-[[(2S,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 118369915
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid (CID 83920680) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCc2cnc(C(=O)O)nc2C1.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
The InChIKey is MOLAKAWRVIZRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-5-4-8-6-14-10(11(17)18)15-9(8)7-16/h6H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 83920680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).