1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C20H23N7O2 — CID 91042228

IUPAC1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESC=C(NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)n2)cc1)C(C)(C)N
InChIInChI=1S/C20H23N7O2/c1-13(20(2,3)21)24-19(28)25-15-5-7-16(8-6-15)29-17-9-10-22-18(26-17)14-11-23-27(4)12-14/h5-12H,1,21H2,2-4H3,(H2,24,25,28)
InChIKeyBHMRCNNSZIHZJC-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.04
Rot. Bonds6

About 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 91042228) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID91042228
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESC=C(NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)n2)cc1)C(C)(C)N
InChIInChI=1S/C20H23N7O2/c1-13(20(2,3)21)24-19(28)25-15-5-7-16(8-6-15)29-17-9-10-22-18(26-17)14-11-23-27(4)12-14/h5-12H,1,21H2,2-4H3,(H2,24,25,28)
InChIKeyBHMRCNNSZIHZJC-UHFFFAOYSA-N
XLogP3.04
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58917270
N-(4-methylphenyl)-4-[2-(4-methylphenyl)pyrimidin-4-yl]oxybenzamide
CID 53119851
3,3-dimethyl-N-[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxy-2-pyridinyl]-2-oxopyrrolidine-1-carboxamide
CID 146421047
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 22936793
[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]hydrazine
CID 62250563
2,2-dimethyl-N-[[5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide
CID 86268065
1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 70685599
1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297048
4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 160708117
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 118449697
4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
CID 160612400
3-[4-(4-methoxyphenoxy)pyrimidin-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 46386528

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 91042228) is 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is C=C(NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)n2)cc1)C(C)(C)N.
What is the InChIKey of 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is BHMRCNNSZIHZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13(20(2,3)21)24-19(28)25-15-5-7-16(8-6-15)29-17-9-10-22-18(26-17)14-11-23-27(4)12-14/h5-12H,1,21H2,2-4H3,(H2,24,25,28).
What are the key properties of 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 393.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-methylbut-1-en-2-yl)-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 91042228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).