3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide

C19H18N6O2 — CID 25138025

IUPAC3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H18N6O2/c1-11-5-6-13(18(21)27)10-15(11)24-16-7-8-22-19(25-16)23-14-4-2-3-12(9-14)17(20)26/h2-10H,1H3,(H2,20,26)(H2,21,27)(H2,22,23,24,25)
InChIKeyRJFKMWMYHHXZDG-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.47
Rot. Bonds6

About 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide

3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 25138025) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide
PubChem CID25138025
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H18N6O2/c1-11-5-6-13(18(21)27)10-15(11)24-16-7-8-22-19(25-16)23-14-4-2-3-12(9-14)17(20)26/h2-10H,1H3,(H2,20,26)(H2,21,27)(H2,22,23,24,25)
InChIKeyRJFKMWMYHHXZDG-UHFFFAOYSA-N
XLogP2.47
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide (CID 25138025) is 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide?
The InChIKey is RJFKMWMYHHXZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-11-5-6-13(18(21)27)10-15(11)24-16-7-8-22-19(25-16)23-14-4-2-3-12(9-14)17(20)26/h2-10H,1H3,(H2,20,26)(H2,21,27)(H2,22,23,24,25).
What are the key properties of 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide?
3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 362.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 25138025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).