2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid

C18H22N4O6 — CID 138755814

IUPAC2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ccc(C(=O)O)nc2n1
InChIInChI=1S/C18H22N4O6/c1-17(2,3)27-15(25)22(16(26)28-18(4,5)6)14-19-9-10-7-8-11(13(23)24)20-12(10)21-14/h7-9H,1-6H3,(H,23,24)
InChIKeyUQBJBLZZOMXWPV-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.40
Rot. Bonds2

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 138755814) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID138755814
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ccc(C(=O)O)nc2n1
InChIInChI=1S/C18H22N4O6/c1-17(2,3)27-15(25)22(16(26)28-18(4,5)6)14-19-9-10-7-8-11(13(23)24)20-12(10)21-14/h7-9H,1-6H3,(H,23,24)
InChIKeyUQBJBLZZOMXWPV-UHFFFAOYSA-N
XLogP3.40
TPSA131.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123547852
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175335579
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163250241
tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70856127
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054
5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 159028392
8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-2-carboxylic acid
CID 129451004
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid (CID 138755814) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ccc(C(=O)O)nc2n1.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is UQBJBLZZOMXWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-17(2,3)27-15(25)22(16(26)28-18(4,5)6)14-19-9-10-7-8-11(13(23)24)20-12(10)21-14/h7-9H,1-6H3,(H,23,24).
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 138755814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).