2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

C24H29FN5O2+ — CID 22060801

IUPAC2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N[N+]3(Cc4ccccc4)CCCCC3)ncc2F)cc1OC
InChIInChI=1S/C24H29FN5O2/c1-31-21-12-11-19(15-22(21)32-2)27-23-20(25)16-26-24(28-23)29-30(13-7-4-8-14-30)17-18-9-5-3-6-10-18/h3,5-6,9-12,15-16H,4,7-8,13-14,17H2,1-2H3,(H2,26,27,28,29)/q+1
InChIKeyPVPFTBRAPPWUCB-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.90
Rot. Bonds8

About 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 22060801) has the molecular formula C24H29FN5O2+ and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID22060801
Molecular FormulaC24H29FN5O2+
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N[N+]3(Cc4ccccc4)CCCCC3)ncc2F)cc1OC
InChIInChI=1S/C24H29FN5O2/c1-31-21-12-11-19(15-22(21)32-2)27-23-20(25)16-26-24(28-23)29-30(13-7-4-8-14-30)17-18-9-5-3-6-10-18/h3,5-6,9-12,15-16H,4,7-8,13-14,17H2,1-2H3,(H2,26,27,28,29)/q+1
InChIKeyPVPFTBRAPPWUCB-UHFFFAOYSA-N
XLogP4.90
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 66759444
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 176696628
5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
2-N-(5-amino-2-methoxyphenyl)-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 89188920
4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 69307406
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060532
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-N,3-N-bis(3,4-dimethoxyphenyl)benzo[g]quinoxaline-2,3-diamine
CID 70165713
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (CID 22060801) is 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is COc1ccc(Nc2nc(N[N+]3(Cc4ccccc4)CCCCC3)ncc2F)cc1OC.
What is the InChIKey of 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is PVPFTBRAPPWUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN5O2/c1-31-21-12-11-19(15-22(21)32-2)27-23-20(25)16-26-24(28-23)29-30(13-7-4-8-14-30)17-18-9-5-3-6-10-18/h3,5-6,9-12,15-16H,4,7-8,13-14,17H2,1-2H3,(H2,26,27,28,29)/q+1.
What are the key properties of 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 438.53 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 22060801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).