5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine

C14H16ClFN4O3S — CID 71578042

IUPAC5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(S(C)(=O)=O)cc2OCCF)ncc1Cl
InChIInChI=1S/C14H16ClFN4O3S/c1-17-13-10(15)8-18-14(20-13)19-11-4-3-9(24(2,21)22)7-12(11)23-6-5-16/h3-4,7-8H,5-6H2,1-2H3,(H2,17,18,19,20)
InChIKeyAPLNOTQKAPXFAR-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.67
Rot. Bonds7

About 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine

5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 71578042) has the molecular formula C14H16ClFN4O3S and a molecular weight of 374.83 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID71578042
Molecular FormulaC14H16ClFN4O3S
Molecular Weight374.83 g/mol
Exact Mass374.06
IUPAC Name5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(S(C)(=O)=O)cc2OCCF)ncc1Cl
InChIInChI=1S/C14H16ClFN4O3S/c1-17-13-10(15)8-18-14(20-13)19-11-4-3-9(24(2,21)22)7-12(11)23-6-5-16/h3-4,7-8H,5-6H2,1-2H3,(H2,17,18,19,20)
InChIKeyAPLNOTQKAPXFAR-UHFFFAOYSA-N
XLogP2.67
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141339238
2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648808
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913
5-chloro-2-N-(2-methoxy-4-piperidin-2-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 173349465
[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
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide
CID 67962546
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 89499622
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 58539173

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine (CID 71578042) is 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2ccc(S(C)(=O)=O)cc2OCCF)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is APLNOTQKAPXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O3S/c1-17-13-10(15)8-18-14(20-13)19-11-4-3-9(24(2,21)22)7-12(11)23-6-5-16/h3-4,7-8H,5-6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine?
5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 374.83 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 71578042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).