3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

C21H22N6O2 — CID 57398808

IUPAC3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1
InChIInChI=1S/C21H22N6O2/c1-13(2)24-19(28)15-4-3-5-17(12-15)26-21(29)25-16-8-6-14(7-9-16)18-10-11-23-20(22)27-18/h3-13H,1-2H3,(H,24,28)(H2,22,23,27)(H2,25,26,29)
InChIKeyUOJBZXDYIJDUAP-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.51
Rot. Bonds5

About 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 57398808) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
PubChem CID57398808
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1
InChIInChI=1S/C21H22N6O2/c1-13(2)24-19(28)15-4-3-5-17(12-15)26-21(29)25-16-8-6-14(7-9-16)18-10-11-23-20(22)27-18/h3-13H,1-2H3,(H,24,28)(H2,22,23,27)(H2,25,26,29)
InChIKeyUOJBZXDYIJDUAP-UHFFFAOYSA-N
XLogP3.51
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (CID 57398808) is 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1.
What is the InChIKey of 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The InChIKey is UOJBZXDYIJDUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13(2)24-19(28)15-4-3-5-17(12-15)26-21(29)25-16-8-6-14(7-9-16)18-10-11-23-20(22)27-18/h3-13H,1-2H3,(H,24,28)(H2,22,23,27)(H2,25,26,29).
What are the key properties of 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 390.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminopyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 57398808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).