5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine

C29H26Cl3F2N3O — CID 10099666

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine
SMILESCC(C)N(c1nc(OCc2ccc(F)c(F)c2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)C(C)C
InChIInChI=1S/C29H26Cl3F2N3O/c1-16(2)37(17(3)4)29-35-27(22-11-10-21(31)14-23(22)32)26(19-6-8-20(30)9-7-19)28(36-29)38-15-18-5-12-24(33)25(34)13-18/h5-14,16-17H,15H2,1-4H3
InChIKeyWGCUIAIMRFEWQS-UHFFFAOYSA-N
MW576.90 g/mol
LogP9.25
Rot. Bonds8

About 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine (PubChem CID 10099666) has the molecular formula C29H26Cl3F2N3O and a molecular weight of 576.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine
PubChem CID10099666
Molecular FormulaC29H26Cl3F2N3O
Molecular Weight576.90 g/mol
Exact Mass575.11
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine
SMILESCC(C)N(c1nc(OCc2ccc(F)c(F)c2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)C(C)C
InChIInChI=1S/C29H26Cl3F2N3O/c1-16(2)37(17(3)4)29-35-27(22-11-10-21(31)14-23(22)32)26(19-6-8-20(30)9-7-19)28(36-29)38-15-18-5-12-24(33)25(34)13-18/h5-14,16-17H,15H2,1-4H3
InChIKeyWGCUIAIMRFEWQS-UHFFFAOYSA-N
XLogP9.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.90
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine (CID 10099666) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine is CC(C)N(c1nc(OCc2ccc(F)c(F)c2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)C(C)C.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine?
The InChIKey is WGCUIAIMRFEWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl3F2N3O/c1-16(2)37(17(3)4)29-35-27(22-11-10-21(31)14-23(22)32)26(19-6-8-20(30)9-7-19)28(36-29)38-15-18-5-12-24(33)25(34)13-18/h5-14,16-17H,15H2,1-4H3.
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine has a molecular weight of 576.90 g/mol, XLogP of 9.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-[(3,4-difluorophenyl)methoxy]-N,N-di(propan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 10099666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).