(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid

C29H37FN6O5 — CID 69066681

IUPAC(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(C(=O)NCCCCCCN(C)C)c(F)c3)n2)c1
InChIInChI=1S/C29H37FN6O5/c1-35(2)16-8-6-5-7-14-31-27(37)23-11-9-21(18-24(23)30)33-28-32-15-13-26(34-28)36(29(38)39)19-20-17-22(40-3)10-12-25(20)41-4/h9-13,15,17-18H,5-8,14,16,19H2,1-4H3,(H,31,37)(H,38,39)(H,32,33,34)
InChIKeyFVWQDNLDORGPSA-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.91
Rot. Bonds15

About (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid

(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69066681) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
PubChem CID69066681
Molecular FormulaC29H37FN6O5
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Name(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(C(=O)NCCCCCCN(C)C)c(F)c3)n2)c1
InChIInChI=1S/C29H37FN6O5/c1-35(2)16-8-6-5-7-14-31-27(37)23-11-9-21(18-24(23)30)33-28-32-15-13-26(34-28)36(29(38)39)19-20-17-22(40-3)10-12-25(20)41-4/h9-13,15,17-18H,5-8,14,16,19H2,1-4H3,(H,31,37)(H,38,39)(H,32,33,34)
InChIKeyFVWQDNLDORGPSA-UHFFFAOYSA-N
XLogP4.91
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69065619
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69068245
[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
CID 69065844
methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate
CID 69067158
[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
CID 154456367
(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69069866
2,5-dimethoxy-N-(4-phenoxybutyl)benzamide
CID 18120226
(3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69065472
(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69063866
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid (CID 69066681) is (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid is COc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(C(=O)NCCCCCCN(C)C)c(F)c3)n2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is FVWQDNLDORGPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-35(2)16-8-6-5-7-14-31-27(37)23-11-9-21(18-24(23)30)33-28-32-15-13-26(34-28)36(29(38)39)19-20-17-22(40-3)10-12-25(20)41-4/h9-13,15,17-18H,5-8,14,16,19H2,1-4H3,(H,31,37)(H,38,39)(H,32,33,34).
What are the key properties of (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid?
(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 568.65 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69066681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).