N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C20H20ClFN4OS — CID 166797957

IUPACN-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESC=C1C=C(c2nc(C)cs2)N=C(c2c(Cl)ccc(CNC(=O)C(C)C)c2F)N1
InChIInChI=1S/C20H20ClFN4OS/c1-10(2)19(27)23-8-13-5-6-14(21)16(17(13)22)18-24-11(3)7-15(26-18)20-25-12(4)9-28-20/h5-7,9-10H,3,8H2,1-2,4H3,(H,23,27)(H,24,26)
InChIKeyGIIGKRDPTDAANZ-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.42
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 166797957) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID166797957
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC NameN-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESC=C1C=C(c2nc(C)cs2)N=C(c2c(Cl)ccc(CNC(=O)C(C)C)c2F)N1
InChIInChI=1S/C20H20ClFN4OS/c1-10(2)19(27)23-8-13-5-6-14(21)16(17(13)22)18-24-11(3)7-15(26-18)20-25-12(4)9-28-20/h5-7,9-10H,3,8H2,1-2,4H3,(H,23,27)(H,24,26)
InChIKeyGIIGKRDPTDAANZ-UHFFFAOYSA-N
XLogP4.42
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 166797957) is N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is C=C1C=C(c2nc(C)cs2)N=C(c2c(Cl)ccc(CNC(=O)C(C)C)c2F)N1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is GIIGKRDPTDAANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c1-10(2)19(27)23-8-13-5-6-14(21)16(17(13)22)18-24-11(3)7-15(26-18)20-25-12(4)9-28-20/h5-7,9-10H,3,8H2,1-2,4H3,(H,23,27)(H,24,26).
What are the key properties of N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 418.93 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[6-methylidene-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 166797957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).