4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide

C20H19Cl2N5O2 — CID 10071438

IUPAC4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCCc2cc(Cl)c(O)c(Cl)c2)nc1NCc1ccccc1
InChIInChI=1S/C20H19Cl2N5O2/c21-15-8-13(9-16(22)17(15)28)6-7-24-20-26-11-14(18(23)29)19(27-20)25-10-12-4-2-1-3-5-12/h1-5,8-9,11,28H,6-7,10H2,(H2,23,29)(H2,24,25,26,27)
InChIKeyXMLMYYOGDSMUCF-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.85
Rot. Bonds8

About 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide (PubChem CID 10071438) has the molecular formula C20H19Cl2N5O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
PubChem CID10071438
Molecular FormulaC20H19Cl2N5O2
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC Name4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCCc2cc(Cl)c(O)c(Cl)c2)nc1NCc1ccccc1
InChIInChI=1S/C20H19Cl2N5O2/c21-15-8-13(9-16(22)17(15)28)6-7-24-20-26-11-14(18(23)29)19(27-20)25-10-12-4-2-1-3-5-12/h1-5,8-9,11,28H,6-7,10H2,(H2,23,29)(H2,24,25,26,27)
InChIKeyXMLMYYOGDSMUCF-UHFFFAOYSA-N
XLogP3.85
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide (CID 10071438) is 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NCCc2cc(Cl)c(O)c(Cl)c2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
The InChIKey is XMLMYYOGDSMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2/c21-15-8-13(9-16(22)17(15)28)6-7-24-20-26-11-14(18(23)29)19(27-20)25-10-12-4-2-1-3-5-12/h1-5,8-9,11,28H,6-7,10H2,(H2,23,29)(H2,24,25,26,27).
What are the key properties of 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide has a molecular weight of 432.31 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 10071438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).