5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide

C16H17Cl2N5O3 — CID 58539252

IUPAC5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)NC3COC3)cc2Cl)ncc1Cl
InChIInChI=1S/C16H17Cl2N5O3/c1-19-14-11(18)5-20-16(23-14)22-12-4-13(25-2)9(3-10(12)17)15(24)21-8-6-26-7-8/h3-5,8H,6-7H2,1-2H3,(H,21,24)(H2,19,20,22,23)
InChIKeyKEGYLSJIMRFLBU-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.71
Rot. Bonds6

About 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide

5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide (PubChem CID 58539252) has the molecular formula C16H17Cl2N5O3 and a molecular weight of 398.25 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide
PubChem CID58539252
Molecular FormulaC16H17Cl2N5O3
Molecular Weight398.25 g/mol
Exact Mass397.07
IUPAC Name5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)NC3COC3)cc2Cl)ncc1Cl
InChIInChI=1S/C16H17Cl2N5O3/c1-19-14-11(18)5-20-16(23-14)22-12-4-13(25-2)9(3-10(12)17)15(24)21-8-6-26-7-8/h3-5,8H,6-7H2,1-2H3,(H,21,24)(H2,19,20,22,23)
InChIKeyKEGYLSJIMRFLBU-UHFFFAOYSA-N
XLogP2.71
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide (CID 58539252) is 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide is CNc1nc(Nc2cc(OC)c(C(=O)NC3COC3)cc2Cl)ncc1Cl.
What is the InChIKey of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide?
The InChIKey is KEGYLSJIMRFLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O3/c1-19-14-11(18)5-20-16(23-14)22-12-4-13(25-2)9(3-10(12)17)15(24)21-8-6-26-7-8/h3-5,8H,6-7H2,1-2H3,(H,21,24)(H2,19,20,22,23).
What are the key properties of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide?
5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide has a molecular weight of 398.25 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 58539252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).