N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C27H30N6O2 — CID 46076832

IUPACN-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCCCc1nc(N2CCN(C(=O)Nc3c(C)cccc3C)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C27H30N6O2/c1-4-9-21-28-25(22-24(31-35-26(22)29-21)20-12-6-5-7-13-20)32-14-16-33(17-15-32)27(34)30-23-18(2)10-8-11-19(23)3/h5-8,10-13H,4,9,14-17H2,1-3H3,(H,30,34)
InChIKeyDHDCAZJLTJZVQL-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.21
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 46076832) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID46076832
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCCCc1nc(N2CCN(C(=O)Nc3c(C)cccc3C)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C27H30N6O2/c1-4-9-21-28-25(22-24(31-35-26(22)29-21)20-12-6-5-7-13-20)32-14-16-33(17-15-32)27(34)30-23-18(2)10-8-11-19(23)3/h5-8,10-13H,4,9,14-17H2,1-3H3,(H,30,34)
InChIKeyDHDCAZJLTJZVQL-UHFFFAOYSA-N
XLogP5.21
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 46076832) is N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is CCCc1nc(N2CCN(C(=O)Nc3c(C)cccc3C)CC2)c2c(-c3ccccc3)noc2n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is DHDCAZJLTJZVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-4-9-21-28-25(22-24(31-35-26(22)29-21)20-12-6-5-7-13-20)32-14-16-33(17-15-32)27(34)30-23-18(2)10-8-11-19(23)3/h5-8,10-13H,4,9,14-17H2,1-3H3,(H,30,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 46076832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).