N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C21H29N5O3 — CID 66505293

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(N3CCN(C)CC3)nc2C)cc1OC
InChIInChI=1S/C21H29N5O3/c1-15-17(14-23-21(24-15)26-11-9-25(2)10-12-26)20(27)22-8-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H,22,27)
InChIKeyUPVWTKZXHUHBNS-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.53
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 66505293) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID66505293
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(N3CCN(C)CC3)nc2C)cc1OC
InChIInChI=1S/C21H29N5O3/c1-15-17(14-23-21(24-15)26-11-9-25(2)10-12-26)20(27)22-8-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H,22,27)
InChIKeyUPVWTKZXHUHBNS-UHFFFAOYSA-N
XLogP1.53
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66505704
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66505284
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648353
2-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 66505238
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250135
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298268
N-(2-methoxyphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66504208
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 42843995
4-methyl-2-(4-methylpiperazin-1-yl)-N-(3-propan-2-yloxypropyl)pyrimidine-5-carboxamide
CID 46345570
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 108506327
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 74230811
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592652

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 66505293) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2cnc(N3CCN(C)CC3)nc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is UPVWTKZXHUHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-17(14-23-21(24-15)26-11-9-25(2)10-12-26)20(27)22-8-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H,22,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 66505293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).