2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile

C25H27N5O2 — CID 153135904

IUPAC2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2ccnc(Cc3ccc(N4CCN(C)CC4)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-4-18(14-24(22)32-3)15-25-27-9-8-21(28-25)19-5-7-23(31-2)20(16-19)17-26/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyVXQWQOWEAKYWNO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.38
Rot. Bonds6

About 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile

2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 153135904) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
PubChem CID153135904
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2ccnc(Cc3ccc(N4CCN(C)CC4)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-4-18(14-24(22)32-3)15-25-27-9-8-21(28-25)19-5-7-23(31-2)20(16-19)17-26/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyVXQWQOWEAKYWNO-UHFFFAOYSA-N
XLogP3.38
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157452609
2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
CID 158363317
N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 160790571
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 161067864
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile (CID 153135904) is 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile is COc1ccc(-c2ccnc(Cc3ccc(N4CCN(C)CC4)c(OC)c3)n2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is VXQWQOWEAKYWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-4-18(14-24(22)32-3)15-25-27-9-8-21(28-25)19-5-7-23(31-2)20(16-19)17-26/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 429.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 153135904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).