4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane

C13H15Cl2N3O2P2 — CID 170078686

IUPAC4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane
SMILESCP(C)Oc1cc(C=O)ccc1Nc1nc(Cl)ncc1Cl.P
InChIInChI=1S/C13H12Cl2N3O2P.H3P/c1-21(2)20-11-5-8(7-19)3-4-10(11)17-12-9(14)6-16-13(15)18-12;/h3-7H,1-2H3,(H,16,17,18);1H3
InChIKeySSHUVZGAUXXJTB-UHFFFAOYSA-N
MW378.14 g/mol
LogP4.43
Rot. Bonds5

About 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane

4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane (PubChem CID 170078686) has the molecular formula C13H15Cl2N3O2P2 and a molecular weight of 378.14 g/mol. Its IUPAC name is 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane.

Molecular Properties

Compound Name4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane
PubChem CID170078686
Molecular FormulaC13H15Cl2N3O2P2
Molecular Weight378.14 g/mol
Exact Mass377.00
IUPAC Name4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane
SMILESCP(C)Oc1cc(C=O)ccc1Nc1nc(Cl)ncc1Cl.P
InChIInChI=1S/C13H12Cl2N3O2P.H3P/c1-21(2)20-11-5-8(7-19)3-4-10(11)17-12-9(14)6-16-13(15)18-12;/h3-7H,1-2H3,(H,16,17,18);1H3
InChIKeySSHUVZGAUXXJTB-UHFFFAOYSA-N
XLogP4.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(2-dimethylphosphanyloxy-4-methylsulfanylphenyl)pyrimidin-4-amine;phosphane
CID 170078736
2,5-dichloro-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]pyrimidin-4-amine
CID 170078616
2,5-dichloro-N-(2-ethoxyphenyl)pyrimidin-4-amine
CID 79632163
2,5-dichloro-N-(5-chloro-2-methoxyphenyl)pyrimidin-4-amine
CID 79632991
4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
CID 167428511
N-[2-[(2,5-dichloropyrimidin-4-yl)amino]-5-methoxyphenyl]methanesulfonamide
CID 58236347
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
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
2,5-dichloro-N-(5-chloro-2-iodophenyl)pyrimidin-4-amine
CID 165395228

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane?
The IUPAC name of 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane (CID 170078686) is 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane.
What is the SMILES notation for 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane?
The canonical SMILES for 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane is CP(C)Oc1cc(C=O)ccc1Nc1nc(Cl)ncc1Cl.P.
What is the InChIKey of 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane?
The InChIKey is SSHUVZGAUXXJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N3O2P.H3P/c1-21(2)20-11-5-8(7-19)3-4-10(11)17-12-9(14)6-16-13(15)18-12;/h3-7H,1-2H3,(H,16,17,18);1H3.
What are the key properties of 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane?
4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane has a molecular weight of 378.14 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloropyrimidin-4-yl)amino]-3-dimethylphosphanyloxybenzaldehyde;phosphane is sourced from PubChem (CID 170078686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).