2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

C20H20ClN5O2 — CID 118908056

IUPAC2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1Cl
InChIInChI=1S/C20H20ClN5O2/c1-12-8-9-13(28-3)10-17(12)25-20-23-11-15(21)18(26-20)24-16-7-5-4-6-14(16)19(27)22-2/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyLGIDUUZIQRPXRR-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.29
Rot. Bonds6

About 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118908056) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118908056
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1Cl
InChIInChI=1S/C20H20ClN5O2/c1-12-8-9-13(28-3)10-17(12)25-20-23-11-15(21)18(26-20)24-16-7-5-4-6-14(16)19(27)22-2/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyLGIDUUZIQRPXRR-UHFFFAOYSA-N
XLogP4.29
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118908056) is 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is LGIDUUZIQRPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-12-8-9-13(28-3)10-17(12)25-20-23-11-15(21)18(26-20)24-16-7-5-4-6-14(16)19(27)22-2/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 397.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118908056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).