N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C18H21F2N5O3 — CID 46486397

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCOc1cc(CNC(=O)N2CCN(c3ncccn3)CC2)ccc1OC(F)F
InChIInChI=1S/C18H21F2N5O3/c1-27-15-11-13(3-4-14(15)28-16(19)20)12-23-18(26)25-9-7-24(8-10-25)17-21-5-2-6-22-17/h2-6,11,16H,7-10,12H2,1H3,(H,23,26)
InChIKeyOJUJDTNZYGPVPQ-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.12
Rot. Bonds6

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 46486397) has the molecular formula C18H21F2N5O3 and a molecular weight of 393.39 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID46486397
Molecular FormulaC18H21F2N5O3
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCOc1cc(CNC(=O)N2CCN(c3ncccn3)CC2)ccc1OC(F)F
InChIInChI=1S/C18H21F2N5O3/c1-27-15-11-13(3-4-14(15)28-16(19)20)12-23-18(26)25-9-7-24(8-10-25)17-21-5-2-6-22-17/h2-6,11,16H,7-10,12H2,1H3,(H,23,26)
InChIKeyOJUJDTNZYGPVPQ-UHFFFAOYSA-N
XLogP2.12
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxy-3-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71934378
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206808
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-ethoxypiperidine-1-carboxamide
CID 51124414
N-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 38202199
(3S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine-1-carboxamide
CID 95329456
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445560
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 38153261
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108506303

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 46486397) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is COc1cc(CNC(=O)N2CCN(c3ncccn3)CC2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is OJUJDTNZYGPVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O3/c1-27-15-11-13(3-4-14(15)28-16(19)20)12-23-18(26)25-9-7-24(8-10-25)17-21-5-2-6-22-17/h2-6,11,16H,7-10,12H2,1H3,(H,23,26).
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 393.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 46486397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).