1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea

C27H28Cl2N8O4 — CID 130457839

IUPAC1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)NC)ncn3)c(Cl)c2Cl)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C27H28Cl2N8O4/c1-4-5-6-16-13-22(37(36-16)17-7-9-18(40-3)10-8-17)35-27(39)33-19-11-12-20(25(29)24(19)28)41-23-14-21(31-15-32-23)34-26(38)30-2/h7-15H,4-6H2,1-3H3,(H2,33,35,39)(H2,30,31,32,34,38)
InChIKeyBLZXRCJBDJLHKI-UHFFFAOYSA-N
MW599.48 g/mol
LogP6.51
Rot. Bonds10

About 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 130457839) has the molecular formula C27H28Cl2N8O4 and a molecular weight of 599.48 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID130457839
Molecular FormulaC27H28Cl2N8O4
Molecular Weight599.48 g/mol
Exact Mass598.16
IUPAC Name1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)NC)ncn3)c(Cl)c2Cl)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C27H28Cl2N8O4/c1-4-5-6-16-13-22(37(36-16)17-7-9-18(40-3)10-8-17)35-27(39)33-19-11-12-20(25(29)24(19)28)41-23-14-21(31-15-32-23)34-26(38)30-2/h7-15H,4-6H2,1-3H3,(H2,33,35,39)(H2,30,31,32,34,38)
InChIKeyBLZXRCJBDJLHKI-UHFFFAOYSA-N
XLogP6.51
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.48
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 130457655
N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 130457725
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 130457724
N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 137427955
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea
CID 53472645
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 134427054
1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea
CID 123887521
N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 130457523
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 53472223
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315465
1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 71236639
1-[3-butyl-1-(1-methylindol-5-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 143256464

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 130457839) is 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)NC)ncn3)c(Cl)c2Cl)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is BLZXRCJBDJLHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N8O4/c1-4-5-6-16-13-22(37(36-16)17-7-9-18(40-3)10-8-17)35-27(39)33-19-11-12-20(25(29)24(19)28)41-23-14-21(31-15-32-23)34-26(38)30-2/h7-15H,4-6H2,1-3H3,(H2,33,35,39)(H2,30,31,32,34,38).
What are the key properties of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 599.48 g/mol, XLogP of 6.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 130457839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).