6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine

C18H22ClN5O3S — CID 137498437

IUPAC6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
SMILESCC1COCCN1c1cc(C2CCCS2(=O)=O)nc(-c2cc(N)nc(Cl)c2)n1
InChIInChI=1S/C18H22ClN5O3S/c1-11-10-27-5-4-24(11)17-9-13(14-3-2-6-28(14,25)26)21-18(23-17)12-7-15(19)22-16(20)8-12/h7-9,11,14H,2-6,10H2,1H3,(H2,20,22)
InChIKeyNNRIAAPTBLEEPK-UHFFFAOYSA-N
MW423.93 g/mol
LogP2.25
Rot. Bonds3

About 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine

6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine (PubChem CID 137498437) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
PubChem CID137498437
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
SMILESCC1COCCN1c1cc(C2CCCS2(=O)=O)nc(-c2cc(N)nc(Cl)c2)n1
InChIInChI=1S/C18H22ClN5O3S/c1-11-10-27-5-4-24(11)17-9-13(14-3-2-6-28(14,25)26)21-18(23-17)12-7-15(19)22-16(20)8-12/h7-9,11,14H,2-6,10H2,1H3,(H2,20,22)
InChIKeyNNRIAAPTBLEEPK-UHFFFAOYSA-N
XLogP2.25
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498325
2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 177380499
6-chloro-4-[4-(1-cyclopropylethylideneamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137422704
(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 161359673
6-chloro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417788
2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498347
2-(2-amino-6-methoxy-4-pyridinyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
CID 142518032
6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137417699
ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine
CID 142533118
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde
CID 137422297
2-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-6-methyl-1,2,6-thiadiazinane 1,1-dioxide
CID 137498389

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The IUPAC name of 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine (CID 137498437) is 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The canonical SMILES for 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine is CC1COCCN1c1cc(C2CCCS2(=O)=O)nc(-c2cc(N)nc(Cl)c2)n1.
What is the InChIKey of 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The InChIKey is NNRIAAPTBLEEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-11-10-27-5-4-24(11)17-9-13(14-3-2-6-28(14,25)26)21-18(23-17)12-7-15(19)22-16(20)8-12/h7-9,11,14H,2-6,10H2,1H3,(H2,20,22).
What are the key properties of 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine has a molecular weight of 423.93 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 137498437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).