N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide

C16H24N4O3S — CID 72844017

IUPACN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1nccc(C(=O)N[C@H]2CN(S(C)(=O)=O)C[C@@H]2C2CC2)n1
InChIInChI=1S/C16H24N4O3S/c1-10(2)15-17-7-6-13(18-15)16(21)19-14-9-20(24(3,22)23)8-12(14)11-4-5-11/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyMJWBWIHTKCRSNO-OCCSQVGLSA-N
MW352.46 g/mol
LogP1.00
Rot. Bonds5

About N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide

N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 72844017) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID72844017
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1nccc(C(=O)N[C@H]2CN(S(C)(=O)=O)C[C@@H]2C2CC2)n1
InChIInChI=1S/C16H24N4O3S/c1-10(2)15-17-7-6-13(18-15)16(21)19-14-9-20(24(3,22)23)8-12(14)11-4-5-11/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyMJWBWIHTKCRSNO-OCCSQVGLSA-N
XLogP1.00
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 72844017) is N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1nccc(C(=O)N[C@H]2CN(S(C)(=O)=O)C[C@@H]2C2CC2)n1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is MJWBWIHTKCRSNO-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-10(2)15-17-7-6-13(18-15)16(21)19-14-9-20(24(3,22)23)8-12(14)11-4-5-11/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 72844017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).