1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea

C13H12Cl2N6O3 — CID 123887521

IUPAC1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2ccc(NC(N)=O)c(Cl)c2Cl)ncn1
InChIInChI=1S/C13H12Cl2N6O3/c1-17-13(23)21-8-4-9(19-5-18-8)24-7-3-2-6(20-12(16)22)10(14)11(7)15/h2-5H,1H3,(H3,16,20,22)(H2,17,18,19,21,23)
InChIKeyZAECKRHVNCEWDN-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.82
Rot. Bonds4

About 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea

1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea (PubChem CID 123887521) has the molecular formula C13H12Cl2N6O3 and a molecular weight of 371.18 g/mol. Its IUPAC name is 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea
PubChem CID123887521
Molecular FormulaC13H12Cl2N6O3
Molecular Weight371.18 g/mol
Exact Mass370.03
IUPAC Name1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2ccc(NC(N)=O)c(Cl)c2Cl)ncn1
InChIInChI=1S/C13H12Cl2N6O3/c1-17-13(23)21-8-4-9(19-5-18-8)24-7-3-2-6(20-12(16)22)10(14)11(7)15/h2-5H,1H3,(H3,16,20,22)(H2,17,18,19,21,23)
InChIKeyZAECKRHVNCEWDN-UHFFFAOYSA-N
XLogP2.82
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea?
The IUPAC name of 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea (CID 123887521) is 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea?
The canonical SMILES for 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea is CNC(=O)Nc1cc(Oc2ccc(NC(N)=O)c(Cl)c2Cl)ncn1.
What is the InChIKey of 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea?
The InChIKey is ZAECKRHVNCEWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N6O3/c1-17-13(23)21-8-4-9(19-5-18-8)24-7-3-2-6(20-12(16)22)10(14)11(7)15/h2-5H,1H3,(H3,16,20,22)(H2,17,18,19,21,23).
What are the key properties of 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea?
1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea has a molecular weight of 371.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(carbamoylamino)-2,3-dichlorophenoxy]pyrimidin-4-yl]-3-methylurea is sourced from PubChem (CID 123887521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).