2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline

C17H21ClN4O3S — CID 59379925

IUPAC2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O3S/c1-11-9-25-6-5-22(11)16-8-13(10-26(2,23)24)20-17(21-16)12-3-4-15(19)14(18)7-12/h3-4,7-8,11H,5-6,9-10,19H2,1-2H3/t11-/m0/s1
InChIKeyNMTJZRKFNGARCE-NSHDSACASA-N
MW396.90 g/mol
LogP2.15
Rot. Bonds4

About 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline

2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline (PubChem CID 59379925) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline
PubChem CID59379925
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O3S/c1-11-9-25-6-5-22(11)16-8-13(10-26(2,23)24)20-17(21-16)12-3-4-15(19)14(18)7-12/h3-4,7-8,11H,5-6,9-10,19H2,1-2H3/t11-/m0/s1
InChIKeyNMTJZRKFNGARCE-NSHDSACASA-N
XLogP2.15
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline?
The IUPAC name of 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline (CID 59379925) is 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline.
What is the SMILES notation for 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline?
The canonical SMILES for 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(N)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline?
The InChIKey is NMTJZRKFNGARCE-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-11-9-25-6-5-22(11)16-8-13(10-26(2,23)24)20-17(21-16)12-3-4-15(19)14(18)7-12/h3-4,7-8,11H,5-6,9-10,19H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline?
2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline has a molecular weight of 396.90 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 59379925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).