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

C22H21Cl3FN5O2 — CID 69210956

IUPAC1-(4-fluorophenyl)-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(F)cc2)n1
InChIInChI=1S/C22H21Cl3FN5O2/c1-13(12-33-2)29-21-27-10-9-18(30-21)31(16-6-4-15(26)5-7-16)22(32)28-11-14-3-8-17(23)20(25)19(14)24/h3-10,13H,11-12H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyODPNINKQTHAVNS-UHFFFAOYSA-N
MW512.80 g/mol
LogP6.07
Rot. Bonds8

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

1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea (PubChem CID 69210956) has the molecular formula C22H21Cl3FN5O2 and a molecular weight of 512.80 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
PubChem CID69210956
Molecular FormulaC22H21Cl3FN5O2
Molecular Weight512.80 g/mol
Exact Mass511.07
IUPAC Name1-(4-fluorophenyl)-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(F)cc2)n1
InChIInChI=1S/C22H21Cl3FN5O2/c1-13(12-33-2)29-21-27-10-9-18(30-21)31(16-6-4-15(26)5-7-16)22(32)28-11-14-3-8-17(23)20(25)19(14)24/h3-10,13H,11-12H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyODPNINKQTHAVNS-UHFFFAOYSA-N
XLogP6.07
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.80
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea (CID 69210956) is 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-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(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
The InChIKey is ODPNINKQTHAVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3FN5O2/c1-13(12-33-2)29-21-27-10-9-18(30-21)31(16-6-4-15(26)5-7-16)22(32)28-11-14-3-8-17(23)20(25)19(14)24/h3-10,13H,11-12H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea?
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea has a molecular weight of 512.80 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea is sourced from PubChem (CID 69210956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).