ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate

C18H24N4O2 — CID 112900436

IUPACethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCCCNc1ccnc(Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C18H24N4O2/c1-3-5-8-12-19-16-11-13-20-18(22-16)21-15-10-7-6-9-14(15)17(23)24-4-2/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyCDUKSKQPERTTRF-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.00
Rot. Bonds9

About ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112900436) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112900436
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nameethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCCCNc1ccnc(Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C18H24N4O2/c1-3-5-8-12-19-16-11-13-20-18(22-16)21-15-10-7-6-9-14(15)17(23)24-4-2/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyCDUKSKQPERTTRF-UHFFFAOYSA-N
XLogP4.00
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
2-N-(2-ethoxyphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900381
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
ethyl 2-[[4-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112892762
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate (CID 112900436) is ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate is CCCCCNc1ccnc(Nc2ccccc2C(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is CDUKSKQPERTTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-5-8-12-19-16-11-13-20-18(22-16)21-15-10-7-6-9-14(15)17(23)24-4-2/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H2,19,20,21,22).
What are the key properties of ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 328.42 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112900436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).