2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

C25H29ClN6O — CID 139540662

IUPAC2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(NCc2ccc(OC)cc2)nc(Cl)nc1NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C25H29ClN6O/c1-33-21-9-7-18(8-10-21)15-28-23-22(14-27)24(31-25(26)30-23)29-16-19-5-4-6-20(13-19)17-32-11-2-3-12-32/h4-10,13-14,27H,2-3,11-12,15-17H2,1H3,(H2,28,29,30,31)/b27-14+
InChIKeyVETLBJOGGCHSOE-MZJWZYIUSA-N
MW465.00 g/mol
LogP4.96
Rot. Bonds10

About 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 139540662) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
PubChem CID139540662
Molecular FormulaC25H29ClN6O
Molecular Weight465.00 g/mol
Exact Mass464.21
IUPAC Name2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(NCc2ccc(OC)cc2)nc(Cl)nc1NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C25H29ClN6O/c1-33-21-9-7-18(8-10-21)15-28-23-22(14-27)24(31-25(26)30-23)29-16-19-5-4-6-20(13-19)17-32-11-2-3-12-32/h4-10,13-14,27H,2-3,11-12,15-17H2,1H3,(H2,28,29,30,31)/b27-14+
InChIKeyVETLBJOGGCHSOE-MZJWZYIUSA-N
XLogP4.96
TPSA86.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane
CID 159230998
[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate
CID 146187733
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 146188033
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
CID 149353681
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250476
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 62438354
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9258253
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 139540662) is 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is [H]/N=C/c1c(NCc2ccc(OC)cc2)nc(Cl)nc1NCc1cccc(CN2CCCC2)c1.
What is the InChIKey of 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The InChIKey is VETLBJOGGCHSOE-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H29ClN6O/c1-33-21-9-7-18(8-10-21)15-28-23-22(14-27)24(31-25(26)30-23)29-16-19-5-4-6-20(13-19)17-32-11-2-3-12-32/h4-10,13-14,27H,2-3,11-12,15-17H2,1H3,(H2,28,29,30,31)/b27-14+.
What are the key properties of 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 465.00 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 139540662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).