4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide

C21H27ClFN5O2 — CID 42811145

IUPAC4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H27ClFN5O2/c1-4-24-21(29)28-10-8-27(9-11-28)20-16(19(13-30-3)25-14(2)26-20)12-15-17(22)6-5-7-18(15)23/h5-7H,4,8-13H2,1-3H3,(H,24,29)
InChIKeyFMGKNIGLNUBXGC-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.17
Rot. Bonds6

About 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide

4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide (PubChem CID 42811145) has the molecular formula C21H27ClFN5O2 and a molecular weight of 435.93 g/mol. Its IUPAC name is 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
PubChem CID42811145
Molecular FormulaC21H27ClFN5O2
Molecular Weight435.93 g/mol
Exact Mass435.18
IUPAC Name4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H27ClFN5O2/c1-4-24-21(29)28-10-8-27(9-11-28)20-16(19(13-30-3)25-14(2)26-20)12-15-17(22)6-5-7-18(15)23/h5-7H,4,8-13H2,1-3H3,(H,24,29)
InChIKeyFMGKNIGLNUBXGC-UHFFFAOYSA-N
XLogP3.17
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42811146
4-[6-(methoxymethyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83286397
4-[5-[(2,5-dimethylphenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83282344
(2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226440
2-methoxy-1-[4-[6-(methoxymethyl)-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 42811120
4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286373
N-ethyl-4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
CID 83280659
2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633193
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91633040
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide (CID 42811145) is 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is FMGKNIGLNUBXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O2/c1-4-24-21(29)28-10-8-27(9-11-28)20-16(19(13-30-3)25-14(2)26-20)12-15-17(22)6-5-7-18(15)23/h5-7H,4,8-13H2,1-3H3,(H,24,29).
What are the key properties of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 435.93 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 42811145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).