4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one

C22H28N8O — CID 137267994

IUPAC4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCCCN3CCN(c4ncccn4)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C22H28N8O/c1-16-17(2)27-20(28-21(16)31)18-5-6-19(26-15-18)23-9-4-10-29-11-13-30(14-12-29)22-24-7-3-8-25-22/h3,5-8,15H,4,9-14H2,1-2H3,(H,23,26)(H,27,28,31)
InChIKeyJWSBYEJGGCHSQG-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.86
Rot. Bonds7

About 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one

4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 137267994) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one
PubChem CID137267994
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCCCN3CCN(c4ncccn4)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C22H28N8O/c1-16-17(2)27-20(28-21(16)31)18-5-6-19(26-15-18)23-9-4-10-29-11-13-30(14-12-29)22-24-7-3-8-25-22/h3,5-8,15H,4,9-14H2,1-2H3,(H,23,26)(H,27,28,31)
InChIKeyJWSBYEJGGCHSQG-UHFFFAOYSA-N
XLogP1.86
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137263013
ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate
CID 32800686
2-[6-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137274924
2-[6-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137273700
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinoxalin-2-amine
CID 36784384
2-[6-[(3-hydroxy-4-methoxybutyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137273705
2-[6-[(1-methoxycyclobutyl)methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137273786
2-[6-[(2-hydroxycyclopentyl)methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137275514
2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137272392
4,5-dimethyl-2-[6-[[3-(pyrazol-1-ylmethyl)phenyl]methylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137268119
4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137274914
4,5-dimethyl-2-[6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137273768

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one (CID 137267994) is 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one is Cc1nc(-c2ccc(NCCCN3CCN(c4ncccn4)CC3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is JWSBYEJGGCHSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-16-17(2)27-20(28-21(16)31)18-5-6-19(26-15-18)23-9-4-10-29-11-13-30(14-12-29)22-24-7-3-8-25-22/h3,5-8,15H,4,9-14H2,1-2H3,(H,23,26)(H,27,28,31).
What are the key properties of 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 420.52 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137267994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).