N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine

C14H20N6O2S — CID 110117222

IUPACN,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine
SMILESCN(C)Cc1ccnc(C2CCCN2S(=O)(=O)c2cn[nH]c2)n1
InChIInChI=1S/C14H20N6O2S/c1-19(2)10-11-5-6-15-14(18-11)13-4-3-7-20(13)23(21,22)12-8-16-17-9-12/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,16,17)
InChIKeySIWMXBUXJSGXIM-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.79
Rot. Bonds5

About N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine

N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine (PubChem CID 110117222) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine
PubChem CID110117222
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC NameN,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine
SMILESCN(C)Cc1ccnc(C2CCCN2S(=O)(=O)c2cn[nH]c2)n1
InChIInChI=1S/C14H20N6O2S/c1-19(2)10-11-5-6-15-14(18-11)13-4-3-7-20(13)23(21,22)12-8-16-17-9-12/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,16,17)
InChIKeySIWMXBUXJSGXIM-UHFFFAOYSA-N
XLogP0.79
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine (CID 110117222) is N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine is CN(C)Cc1ccnc(C2CCCN2S(=O)(=O)c2cn[nH]c2)n1.
What is the InChIKey of N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine?
The InChIKey is SIWMXBUXJSGXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-19(2)10-11-5-6-15-14(18-11)13-4-3-7-20(13)23(21,22)12-8-16-17-9-12/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,16,17).
What are the key properties of N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine?
N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine has a molecular weight of 336.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 110117222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).