1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea

C12H11Cl2N5O2 — CID 67447965

IUPAC1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nccc(Oc2ccc(N)c(Cl)c2Cl)n1
InChIInChI=1S/C12H11Cl2N5O2/c1-16-12(20)19-11-17-5-4-8(18-11)21-7-3-2-6(15)9(13)10(7)14/h2-5H,15H2,1H3,(H2,16,17,18,19,20)
InChIKeyYQIYDFGYYSIASF-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea

1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea (PubChem CID 67447965) has the molecular formula C12H11Cl2N5O2 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea
PubChem CID67447965
Molecular FormulaC12H11Cl2N5O2
Molecular Weight328.16 g/mol
Exact Mass327.03
IUPAC Name1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nccc(Oc2ccc(N)c(Cl)c2Cl)n1
InChIInChI=1S/C12H11Cl2N5O2/c1-16-12(20)19-11-17-5-4-8(18-11)21-7-3-2-6(15)9(13)10(7)14/h2-5H,15H2,1H3,(H2,16,17,18,19,20)
InChIKeyYQIYDFGYYSIASF-UHFFFAOYSA-N
XLogP2.91
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-(2,5-difluorophenoxy)pyrimidin-2-yl]acetamide
CID 141320406
[4-(5-chloro-2-methylphenoxy)pyrimidin-2-yl]hydrazine
CID 80922000
2-amino-N-[4-(3-methoxy-4-methylphenoxy)pyrimidin-2-yl]acetamide
CID 146290688
1-(2,3-dichloro-4-methoxyphenyl)-3-methylurea
CID 115168935
4-(4-aminophenoxy)-N-methylpyrimidine-2-carboxamide
CID 141180643
4-chloro-2-(2-methylpyrimidin-4-yl)oxyaniline
CID 62770590
methyl 4-(2-amino-4-bromophenoxy)pyrimidine-2-carboxylate
CID 66287689
2-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-3-methylpentanamide
CID 133416657
4-(2-methoxyphenoxy)-N-methylpyrimidin-2-amine
CID 80869209
4-(2-bromo-4-chlorophenoxy)-N-propylpyrimidin-2-amine
CID 80881715
[4-(4-chloro-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80911648

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea?
The IUPAC name of 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea (CID 67447965) is 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea?
The canonical SMILES for 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea is CNC(=O)Nc1nccc(Oc2ccc(N)c(Cl)c2Cl)n1.
What is the InChIKey of 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea?
The InChIKey is YQIYDFGYYSIASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O2/c1-16-12(20)19-11-17-5-4-8(18-11)21-7-3-2-6(15)9(13)10(7)14/h2-5H,15H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea?
1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea has a molecular weight of 328.16 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2,3-dichlorophenoxy)pyrimidin-2-yl]-3-methylurea is sourced from PubChem (CID 67447965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).