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

C20H20ClN5O2 — CID 10340781

IUPAC4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1
InChIInChI=1S/C20H20ClN5O2/c21-16-10-13(6-7-17(16)27)8-9-23-20-25-12-15(18(22)28)19(26-20)24-11-14-4-2-1-3-5-14/h1-7,10,12,27H,8-9,11H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyOZRMEKAUZBKTTC-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.20
Rot. Bonds8

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

4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide (PubChem CID 10340781) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
PubChem CID10340781
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1
InChIInChI=1S/C20H20ClN5O2/c21-16-10-13(6-7-17(16)27)8-9-23-20-25-12-15(18(22)28)19(26-20)24-11-14-4-2-1-3-5-14/h1-7,10,12,27H,8-9,11H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyOZRMEKAUZBKTTC-UHFFFAOYSA-N
XLogP3.20
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide (CID 10340781) is 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
The InChIKey is OZRMEKAUZBKTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-16-10-13(6-7-17(16)27)8-9-23-20-25-12-15(18(22)28)19(26-20)24-11-14-4-2-1-3-5-14/h1-7,10,12,27H,8-9,11H2,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.20, 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-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 10340781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).