ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate

C18H25N5O3 — CID 178100274

IUPACethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
SMILESCCCCNc1ncc(C(=O)OCC)c(NCc2ccc(OC)nc2)n1
InChIInChI=1S/C18H25N5O3/c1-4-6-9-19-18-22-12-14(17(24)26-5-2)16(23-18)21-11-13-7-8-15(25-3)20-10-13/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,19,21,22,23)
InChIKeyBPBZPSURQJCKMX-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.88
Rot. Bonds10

About ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate

ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 178100274) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
PubChem CID178100274
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nameethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
SMILESCCCCNc1ncc(C(=O)OCC)c(NCc2ccc(OC)nc2)n1
InChIInChI=1S/C18H25N5O3/c1-4-6-9-19-18-22-12-14(17(24)26-5-2)16(23-18)21-11-13-7-8-15(25-3)20-10-13/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,19,21,22,23)
InChIKeyBPBZPSURQJCKMX-UHFFFAOYSA-N
XLogP2.88
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 2-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989922
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 20855185
6-chloro-2-N-[(6-methoxy-3-pyridinyl)methyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80809905
ethyl 3-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989927
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
2-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-2,5-diamine
CID 62989885
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]butanoate
CID 113292334
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
N-[(6-methoxy-3-pyridinyl)methyl]-4-methylpyrimidin-2-amine
CID 62996638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate (CID 178100274) is ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate is CCCCNc1ncc(C(=O)OCC)c(NCc2ccc(OC)nc2)n1.
What is the InChIKey of ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is BPBZPSURQJCKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-4-6-9-19-18-22-12-14(17(24)26-5-2)16(23-18)21-11-13-7-8-15(25-3)20-10-13/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,19,21,22,23).
What are the key properties of ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate?
ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 178100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).