4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane

C33H43ClN6O2 — CID 156898741

IUPAC4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane
SMILESCC.CC/C(C)=C/C(=C\C(C)CC)CNC(=O)C1=C(C)NC(Nc2nc3cnccc3o2)=NC1c1ccc(C)cc1Cl
InChIInChI=1S/C31H37ClN6O2.C2H6/c1-7-18(3)13-22(14-19(4)8-2)16-34-29(39)27-21(6)35-30(37-28(27)23-10-9-20(5)15-24(23)32)38-31-36-25-17-33-12-11-26(25)40-31;1-2/h9-15,17-18,28H,7-8,16H2,1-6H3,(H,34,39)(H2,35,36,37,38);1-2H3/b19-14+,22-13+;
InChIKeyAWLWHPHNDDITSR-TUYGZWBNSA-N
MW591.20 g/mol
LogP8.04
Rot. Bonds9

About 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane

4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane (PubChem CID 156898741) has the molecular formula C33H43ClN6O2 and a molecular weight of 591.20 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane
PubChem CID156898741
Molecular FormulaC33H43ClN6O2
Molecular Weight591.20 g/mol
Exact Mass590.31
IUPAC Name4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane
SMILESCC.CC/C(C)=C/C(=C\C(C)CC)CNC(=O)C1=C(C)NC(Nc2nc3cnccc3o2)=NC1c1ccc(C)cc1Cl
InChIInChI=1S/C31H37ClN6O2.C2H6/c1-7-18(3)13-22(14-19(4)8-2)16-34-29(39)27-21(6)35-30(37-28(27)23-10-9-20(5)15-24(23)32)38-31-36-25-17-33-12-11-26(25)40-31;1-2/h9-15,17-18,28H,7-8,16H2,1-6H3,(H,34,39)(H2,35,36,37,38);1-2H3/b19-14+,22-13+;
InChIKeyAWLWHPHNDDITSR-TUYGZWBNSA-N
XLogP8.04
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.20
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane?
The IUPAC name of 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane (CID 156898741) is 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane.
What is the SMILES notation for 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane?
The canonical SMILES for 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane is CC.CC/C(C)=C/C(=C\C(C)CC)CNC(=O)C1=C(C)NC(Nc2nc3cnccc3o2)=NC1c1ccc(C)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane?
The InChIKey is AWLWHPHNDDITSR-TUYGZWBNSA-N. The full InChI is InChI=1S/C31H37ClN6O2.C2H6/c1-7-18(3)13-22(14-19(4)8-2)16-34-29(39)27-21(6)35-30(37-28(27)23-10-9-20(5)15-24(23)32)38-31-36-25-17-33-12-11-26(25)40-31;1-2/h9-15,17-18,28H,7-8,16H2,1-6H3,(H,34,39)(H2,35,36,37,38);1-2H3/b19-14+,22-13+;.
What are the key properties of 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane?
4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane has a molecular weight of 591.20 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenyl)-6-methyl-N-[(E)-4-methyl-2-[(E)-2-methylbut-1-enyl]hex-2-enyl]-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carboxamide;ethane is sourced from PubChem (CID 156898741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).