tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid

C28H30N4O3 — CID 67256575

IUPACtert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)NC(=O)NC4)cc2)CCC1
InChIInChI=1S/C28H30N4O3/c1-27(2,3)32(26(34)35)28(14-7-15-28)20-12-10-19(11-13-20)24-21(18-8-5-4-6-9-18)16-22-23(30-24)17-29-25(33)31-22/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,34,35)(H2,29,31,33)
InChIKeyMKXLPDPWDJVLRN-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.21
Rot. Bonds4

About tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 67256575) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID67256575
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Nametert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)NC(=O)NC4)cc2)CCC1
InChIInChI=1S/C28H30N4O3/c1-27(2,3)32(26(34)35)28(14-7-15-28)20-12-10-19(11-13-20)24-21(18-8-5-4-6-9-18)16-22-23(30-24)17-29-25(33)31-22/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,34,35)(H2,29,31,33)
InChIKeyMKXLPDPWDJVLRN-UHFFFAOYSA-N
XLogP6.21
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid (CID 67256575) is tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)NC(=O)NC4)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is MKXLPDPWDJVLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-27(2,3)32(26(34)35)28(14-7-15-28)20-12-10-19(11-13-20)24-21(18-8-5-4-6-9-18)16-22-23(30-24)17-29-25(33)31-22/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,34,35)(H2,29,31,33).
What are the key properties of tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 470.57 g/mol, XLogP of 6.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(2-oxo-7-phenyl-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67256575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).