6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine

C27H28N4OS — CID 145497819

IUPAC6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine
SMILESCC(C)NSCc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIInChI=1S/C27H28N4OS/c1-20(2)31-33-18-22-11-8-12-23(15-22)30-27-16-25(28-19-29-27)24-13-6-7-14-26(24)32-17-21-9-4-3-5-10-21/h3-16,19-20,31H,17-18H2,1-2H3,(H,28,29,30)
InChIKeyVDYDWLYJXLBRKQ-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.61
Rot. Bonds10

About 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine

6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine (PubChem CID 145497819) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine
PubChem CID145497819
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine
SMILESCC(C)NSCc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIInChI=1S/C27H28N4OS/c1-20(2)31-33-18-22-11-8-12-23(15-22)30-27-16-25(28-19-29-27)24-13-6-7-14-26(24)32-17-21-9-4-3-5-10-21/h3-16,19-20,31H,17-18H2,1-2H3,(H,28,29,30)
InChIKeyVDYDWLYJXLBRKQ-UHFFFAOYSA-N
XLogP6.61
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine
CID 145497735
N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 67259665
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533
2,6-dichloro-N-[[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]benzenesulfonamide
CID 53257344
benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium
CID 144580791
[3-[[6-[2-(oxolan-2-ylmethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfinamide
CID 145497885
6-N-(4-phenylmethoxyphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112854646
4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576676
1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide
CID 67609447
N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25101280
N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine
CID 67260888
N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-4-[[6-[2-[(4-methoxyphenyl)methoxy]phenyl]pyrimidin-4-yl]amino]benzenesulfonamide
CID 144663457

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine (CID 145497819) is 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine is CC(C)NSCc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1.
What is the InChIKey of 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine?
The InChIKey is VDYDWLYJXLBRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-20(2)31-33-18-22-11-8-12-23(15-22)30-27-16-25(28-19-29-27)24-13-6-7-14-26(24)32-17-21-9-4-3-5-10-21/h3-16,19-20,31H,17-18H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine?
6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine has a molecular weight of 456.62 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 145497819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).