methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate

C25H27ClN8O3 — CID 86686265

IUPACmethyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2)c(Cl)c1
InChIInChI=1S/C25H27ClN8O3/c1-37-22(35)18-5-6-21(20(26)12-18)33-7-9-34(10-8-33)24-29-14-19(15-30-24)17-4-2-3-16(11-17)13-31-25(36)32-23(27)28/h2-6,11-12,14-15H,7-10,13H2,1H3,(H5,27,28,31,32,36)
InChIKeyAROSBTDORGMLAL-UHFFFAOYSA-N
MW523.00 g/mol
LogP2.39
Rot. Bonds6

About methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate

methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate (PubChem CID 86686265) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate
PubChem CID86686265
Molecular FormulaC25H27ClN8O3
Molecular Weight523.00 g/mol
Exact Mass522.19
IUPAC Namemethyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2)c(Cl)c1
InChIInChI=1S/C25H27ClN8O3/c1-37-22(35)18-5-6-21(20(26)12-18)33-7-9-34(10-8-33)24-29-14-19(15-30-24)17-4-2-3-16(11-17)13-31-25(36)32-23(27)28/h2-6,11-12,14-15H,7-10,13H2,1H3,(H5,27,28,31,32,36)
InChIKeyAROSBTDORGMLAL-UHFFFAOYSA-N
XLogP2.39
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
CID 118132495
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132405
1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132407
1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132413
1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea
CID 118132417
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate
CID 118132400
1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132550
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 86686257
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
N-[(2-chlorophenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108739
N-[(4-propan-2-ylphenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108749

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate (CID 86686265) is methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(c3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate?
The InChIKey is AROSBTDORGMLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-37-22(35)18-5-6-21(20(26)12-18)33-7-9-34(10-8-33)24-29-14-19(15-30-24)17-4-2-3-16(11-17)13-31-25(36)32-23(27)28/h2-6,11-12,14-15H,7-10,13H2,1H3,(H5,27,28,31,32,36).
What are the key properties of methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate?
methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate has a molecular weight of 523.00 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate is sourced from PubChem (CID 86686265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).