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

C17H21Cl2N5O3 — CID 54756023

IUPAC5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N(C)CCOC)cc2Cl)ncc1Cl
InChIInChI=1S/C17H21Cl2N5O3/c1-20-15-12(19)9-21-17(23-15)22-13-8-14(27-4)10(7-11(13)18)16(25)24(2)5-6-26-3/h7-9H,5-6H2,1-4H3,(H2,20,21,22,23)
InChIKeyIQBGHKVPFUICLL-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.30
Rot. Bonds8

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

5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 54756023) has the molecular formula C17H21Cl2N5O3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID54756023
Molecular FormulaC17H21Cl2N5O3
Molecular Weight414.29 g/mol
Exact Mass413.10
IUPAC Name5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N(C)CCOC)cc2Cl)ncc1Cl
InChIInChI=1S/C17H21Cl2N5O3/c1-20-15-12(19)9-21-17(23-15)22-13-8-14(27-4)10(7-11(13)18)16(25)24(2)5-6-26-3/h7-9H,5-6H2,1-4H3,(H2,20,21,22,23)
InChIKeyIQBGHKVPFUICLL-UHFFFAOYSA-N
XLogP3.30
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(oxetan-3-yl)benzamide
CID 58539252
[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 58539110
5-methoxy-N-(2-methoxyethyl)-N-methyl-6-(methylamino)pyridine-3-carboxamide
CID 176992350
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
CID 58539233
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
4-chloro-N-(2-methoxyethyl)-N,6-dimethylpyridine-3-carboxamide
CID 81226512
N-(2-methoxyethyl)-N-methyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106771439
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone
CID 162486508
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181
5-bromo-2-chloro-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 62001227

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide (CID 54756023) is 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide is CNc1nc(Nc2cc(OC)c(C(=O)N(C)CCOC)cc2Cl)ncc1Cl.
What is the InChIKey of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is IQBGHKVPFUICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O3/c1-20-15-12(19)9-21-17(23-15)22-13-8-14(27-4)10(7-11(13)18)16(25)24(2)5-6-26-3/h7-9H,5-6H2,1-4H3,(H2,20,21,22,23).
What are the key properties of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide?
5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 414.29 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 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-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 54756023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).