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

C22H29ClFN5O2 — CID 42811146

IUPAC4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCOCc1nc(C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H29ClFN5O2/c1-14(2)25-22(30)29-10-8-28(9-11-29)21-17(20(13-31-4)26-15(3)27-21)12-16-18(23)6-5-7-19(16)24/h5-7,14H,8-13H2,1-4H3,(H,25,30)
InChIKeyWSZCQHNOUFRHAQ-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.55
Rot. Bonds6

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

4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42811146) has the molecular formula C22H29ClFN5O2 and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42811146
Molecular FormulaC22H29ClFN5O2
Molecular Weight449.96 g/mol
Exact Mass449.20
IUPAC Name4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCOCc1nc(C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H29ClFN5O2/c1-14(2)25-22(30)29-10-8-28(9-11-29)21-17(20(13-31-4)26-15(3)27-21)12-16-18(23)6-5-7-19(16)24/h5-7,14H,8-13H2,1-4H3,(H,25,30)
InChIKeyWSZCQHNOUFRHAQ-UHFFFAOYSA-N
XLogP3.55
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42811146) is 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is COCc1nc(C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is WSZCQHNOUFRHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O2/c1-14(2)25-22(30)29-10-8-28(9-11-29)21-17(20(13-31-4)26-15(3)27-21)12-16-18(23)6-5-7-19(16)24/h5-7,14H,8-13H2,1-4H3,(H,25,30).
What are the key properties of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.55, 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-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42811146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).