4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine

C16H23N5O3 — CID 66575872

IUPAC4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1nccc(OC)c1OC
InChIInChI=1S/C16H23N5O3/c1-4-5-7-19-15-13(9-20-16(17)21-15)24-10-11-14(23-3)12(22-2)6-8-18-11/h6,8-9H,4-5,7,10H2,1-3H3,(H3,17,19,20,21)
InChIKeyWATIQKNKFHABJQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.26
Rot. Bonds9

About 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine

4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine (PubChem CID 66575872) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine
PubChem CID66575872
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1nccc(OC)c1OC
InChIInChI=1S/C16H23N5O3/c1-4-5-7-19-15-13(9-20-16(17)21-15)24-10-11-14(23-3)12(22-2)6-8-18-11/h6,8-9H,4-5,7,10H2,1-3H3,(H3,17,19,20,21)
InChIKeyWATIQKNKFHABJQ-UHFFFAOYSA-N
XLogP2.26
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine (CID 66575872) is 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCc1nccc(OC)c1OC.
What is the InChIKey of 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine?
The InChIKey is WATIQKNKFHABJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-4-5-7-19-15-13(9-20-16(17)21-15)24-10-11-14(23-3)12(22-2)6-8-18-11/h6,8-9H,4-5,7,10H2,1-3H3,(H3,17,19,20,21).
What are the key properties of 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine?
4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine has a molecular weight of 333.39 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 66575872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).