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

C21H30N6O2 — CID 20959676

IUPAC2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNc2ncc(C(=O)NCCN3CCN(C)CC3)c(C)n2)c1
InChIInChI=1S/C21H30N6O2/c1-16-19(20(28)22-7-8-27-11-9-26(2)10-12-27)15-24-21(25-16)23-14-17-5-4-6-18(13-17)29-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,22,28)(H,23,24,25)
InChIKeyQWAHFWNBWUKHGY-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.38
Rot. Bonds8

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

2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide (PubChem CID 20959676) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide
PubChem CID20959676
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNc2ncc(C(=O)NCCN3CCN(C)CC3)c(C)n2)c1
InChIInChI=1S/C21H30N6O2/c1-16-19(20(28)22-7-8-27-11-9-26(2)10-12-27)15-24-21(25-16)23-14-17-5-4-6-18(13-17)29-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,22,28)(H,23,24,25)
InChIKeyQWAHFWNBWUKHGY-UHFFFAOYSA-N
XLogP1.38
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959741
2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidine-5-carboxamide
CID 20959670
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 20855185
3-methoxy-2-[(3-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 146497389
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
N-[(3-methoxyphenyl)methyl]-2-[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 129361149
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639593
2-(benzylamino)-4-methyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 20959691
4-amino-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81242597
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960829
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960830
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92637888

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide (CID 20959676) is 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide is COc1cccc(CNc2ncc(C(=O)NCCN3CCN(C)CC3)c(C)n2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is QWAHFWNBWUKHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-16-19(20(28)22-7-8-27-11-9-26(2)10-12-27)15-24-21(25-16)23-14-17-5-4-6-18(13-17)29-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,22,28)(H,23,24,25).
What are the key properties of 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide?
2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20959676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).