2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide

C18H21F5N4O2S — CID 137162817

IUPAC2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)c1nc(C(=O)N[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)C2(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C18H21F5N4O2S/c1-18(8-9-18)15(11-4-6-12(7-5-11)30(19,20,21,22)23)26-16(29)13-10-14(28)25-17(24-13)27(2)3/h4-7,10,15H,8-9H2,1-3H3,(H,26,29)(H,24,25,28)/t15-/m0/s1
InChIKeyJKSGRFFRUWZGBA-HNNXBMFYSA-N
MW452.45 g/mol
LogP4.76
Rot. Bonds6

About 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137162817) has the molecular formula C18H21F5N4O2S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137162817
Molecular FormulaC18H21F5N4O2S
Molecular Weight452.45 g/mol
Exact Mass452.13
IUPAC Name2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)c1nc(C(=O)N[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)C2(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C18H21F5N4O2S/c1-18(8-9-18)15(11-4-6-12(7-5-11)30(19,20,21,22)23)26-16(29)13-10-14(28)25-17(24-13)27(2)3/h4-7,10,15H,8-9H2,1-3H3,(H,26,29)(H,24,25,28)/t15-/m0/s1
InChIKeyJKSGRFFRUWZGBA-HNNXBMFYSA-N
XLogP4.76
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137162817) is 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide is CN(C)c1nc(C(=O)N[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)C2(C)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is JKSGRFFRUWZGBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F5N4O2S/c1-18(8-9-18)15(11-4-6-12(7-5-11)30(19,20,21,22)23)26-16(29)13-10-14(28)25-17(24-13)27(2)3/h4-7,10,15H,8-9H2,1-3H3,(H,26,29)(H,24,25,28)/t15-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(R)-(1-methylcyclopropyl)-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137162817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).