3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide

C21H22N6O2 — CID 25138026

IUPAC3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C21H22N6O2/c1-13-7-8-15(20(29)27(2)3)12-17(13)25-18-9-10-23-21(26-18)24-16-6-4-5-14(11-16)19(22)28/h4-12H,1-3H3,(H2,22,28)(H2,23,24,25,26)
InChIKeyQDJWUVVMRMGMNL-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.07
Rot. Bonds6

About 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide

3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide (PubChem CID 25138026) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide
PubChem CID25138026
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C21H22N6O2/c1-13-7-8-15(20(29)27(2)3)12-17(13)25-18-9-10-23-21(26-18)24-16-6-4-5-14(11-16)19(22)28/h4-12H,1-3H3,(H2,22,28)(H2,23,24,25,26)
InChIKeyQDJWUVVMRMGMNL-UHFFFAOYSA-N
XLogP3.07
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
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]-N,N,4-trimethylbenzamide?
The IUPAC name of 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide (CID 25138026) is 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide is Cc1ccc(C(=O)N(C)C)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide?
The InChIKey is QDJWUVVMRMGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13-7-8-15(20(29)27(2)3)12-17(13)25-18-9-10-23-21(26-18)24-16-6-4-5-14(11-16)19(22)28/h4-12H,1-3H3,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide?
3-[[2-(3-carbamoylanilino)pyrimidin-4-yl]amino]-N,N,4-trimethylbenzamide has a molecular weight of 390.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 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]-N,N,4-trimethylbenzamide is sourced from PubChem (CID 25138026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).