2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine

C14H25N5O3S — CID 72937947

IUPAC2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine
SMILESCOc1ccnc(N2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)n1
InChIInChI=1S/C14H25N5O3S/c1-10(2)11-8-19(14-15-7-6-13(16-14)22-5)9-12(11)17-23(20,21)18(3)4/h6-7,10-12,17H,8-9H2,1-5H3/t11-,12+/m0/s1
InChIKeyCJKHFIPCUQVLPZ-NWDGAFQWSA-N
MW343.45 g/mol
LogP0.34
Rot. Bonds6

About 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine

2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine (PubChem CID 72937947) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine.

Molecular Properties

Compound Name2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine
PubChem CID72937947
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC Name2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine
SMILESCOc1ccnc(N2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)n1
InChIInChI=1S/C14H25N5O3S/c1-10(2)11-8-19(14-15-7-6-13(16-14)22-5)9-12(11)17-23(20,21)18(3)4/h6-7,10-12,17H,8-9H2,1-5H3/t11-,12+/m0/s1
InChIKeyCJKHFIPCUQVLPZ-NWDGAFQWSA-N
XLogP0.34
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine with MolForge

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Related Compounds

N'-[rel-(3R,4S)-1-(4-methoxy-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-N,N-dimethylsulfamide hydrochloride
CID 72930484
N-[(2R)-1-imidazol-1-yl-3-methylbutan-2-yl]-6-methoxypyrimidin-4-amine
CID 95144106
N-{[1-(Dimethylamino)cyclopentyl]methyl}-4-ethoxypyrimidin-2-amine
CID 112638459
N-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methyl]-4-ethoxypyrimidin-2-amine
CID 125444383
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine
CID 128972810
N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 86282973
4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 115586168
4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine
CID 133302205
1-[(2S,4S)-4-fluoro-1-(4-propoxypyrimidin-2-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 138054600
N-(cyclohexylmethyl)-1-(4-methoxypyrimidin-2-yl)piperidin-4-amine
CID 24732709
1-(4-methoxypyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine
CID 24732711
4-Methoxy-2-[4-(3-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 45912510

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine?
The IUPAC name of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine (CID 72937947) is 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine.
What is the SMILES notation for 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine?
The canonical SMILES for 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine is COc1ccnc(N2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)n1.
What is the InChIKey of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine?
The InChIKey is CJKHFIPCUQVLPZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-10(2)11-8-19(14-15-7-6-13(16-14)22-5)9-12(11)17-23(20,21)18(3)4/h6-7,10-12,17H,8-9H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine?
2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine has a molecular weight of 343.45 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-methoxypyrimidine is sourced from PubChem (CID 72937947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).