1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea

C23H24Cl3N5O3 — CID 69211152

IUPAC1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
SMILESCOCC(C)Nc1nccc(N(C(=O)NCc2ccc(Cl)c(Cl)c2Cl)c2ccc(OC)cc2)n1
InChIInChI=1S/C23H24Cl3N5O3/c1-14(13-33-2)29-22-27-11-10-19(30-22)31(16-5-7-17(34-3)8-6-16)23(32)28-12-15-4-9-18(24)21(26)20(15)25/h4-11,14H,12-13H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyNTKKZFUASLJAFH-UHFFFAOYSA-N
MW524.84 g/mol
LogP5.94
Rot. Bonds9

About 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea

1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea (PubChem CID 69211152) has the molecular formula C23H24Cl3N5O3 and a molecular weight of 524.84 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
PubChem CID69211152
Molecular FormulaC23H24Cl3N5O3
Molecular Weight524.84 g/mol
Exact Mass523.09
IUPAC Name1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
SMILESCOCC(C)Nc1nccc(N(C(=O)NCc2ccc(Cl)c(Cl)c2Cl)c2ccc(OC)cc2)n1
InChIInChI=1S/C23H24Cl3N5O3/c1-14(13-33-2)29-22-27-11-10-19(30-22)31(16-5-7-17(34-3)8-6-16)23(32)28-12-15-4-9-18(24)21(26)20(15)25/h4-11,14H,12-13H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyNTKKZFUASLJAFH-UHFFFAOYSA-N
XLogP5.94
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.84
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea (CID 69211152) is 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea is COCC(C)Nc1nccc(N(C(=O)NCc2ccc(Cl)c(Cl)c2Cl)c2ccc(OC)cc2)n1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
The InChIKey is NTKKZFUASLJAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3N5O3/c1-14(13-33-2)29-22-27-11-10-19(30-22)31(16-5-7-17(34-3)8-6-16)23(32)28-12-15-4-9-18(24)21(26)20(15)25/h4-11,14H,12-13H2,1-3H3,(H,28,32)(H,27,29,30).
What are the key properties of 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea has a molecular weight of 524.84 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea is sourced from PubChem (CID 69211152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).