2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane

C13H17Cl2N3OP2S — CID 170078736

IUPAC2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane
SMILESCSc1ccc(Nc2nc(Cl)ncc2Cl)c(OP(C)C)c1.P
InChIInChI=1S/C13H14Cl2N3OPS.H3P/c1-20(2)19-11-6-8(21-3)4-5-10(11)17-12-9(14)7-16-13(15)18-12;/h4-7H,1-3H3,(H,16,17,18);1H3
InChIKeyMJWJTFAYULWUPL-UHFFFAOYSA-N
MW396.22 g/mol
LogP5.34
Rot. Bonds5

About 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane

2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane (PubChem CID 170078736) has the molecular formula C13H17Cl2N3OP2S and a molecular weight of 396.22 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane.

Molecular Properties

Compound Name2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane
PubChem CID170078736
Molecular FormulaC13H17Cl2N3OP2S
Molecular Weight396.22 g/mol
Exact Mass394.99
IUPAC Name2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane
SMILESCSc1ccc(Nc2nc(Cl)ncc2Cl)c(OP(C)C)c1.P
InChIInChI=1S/C13H14Cl2N3OPS.H3P/c1-20(2)19-11-6-8(21-3)4-5-10(11)17-12-9(14)7-16-13(15)18-12;/h4-7H,1-3H3,(H,16,17,18);1H3
InChIKeyMJWJTFAYULWUPL-UHFFFAOYSA-N
XLogP5.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.22
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane
CID 170078686
2,5-dichloro-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]pyrimidin-4-amine
CID 170078616
2,5-dichloro-N-(5-chloro-2-methoxyphenyl)pyrimidin-4-amine
CID 79632991
2,5-dichloro-N-(2-ethoxyphenyl)pyrimidin-4-amine
CID 79632163
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82016257
3-N-(2,5-dichloropyrimidin-4-yl)-6-methoxy-2-N-methylpyridine-2,3-diamine
CID 87330243
2,5-dichloro-N-[4-(difluoromethoxy)-2-methylphenyl]pyrimidin-4-amine
CID 170076502
2,5-dichloro-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632211
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 87330247
2,5-dichloro-N-(2,3,5-trifluorophenyl)pyrimidin-4-amine
CID 79632308
2,5-dichloro-N-(5-chloro-2-iodophenyl)pyrimidin-4-amine
CID 165395228
N-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1H-indol-7-amine
CID 175424569

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane?
The IUPAC name of 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane (CID 170078736) is 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane.
What is the SMILES notation for 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane?
The canonical SMILES for 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane is CSc1ccc(Nc2nc(Cl)ncc2Cl)c(OP(C)C)c1.P.
What is the InChIKey of 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane?
The InChIKey is MJWJTFAYULWUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N3OPS.H3P/c1-20(2)19-11-6-8(21-3)4-5-10(11)17-12-9(14)7-16-13(15)18-12;/h4-7H,1-3H3,(H,16,17,18);1H3.
What are the key properties of 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane?
2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane has a molecular weight of 396.22 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane is sourced from PubChem (CID 170078736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).