4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine

C17H27N7O — CID 100646624

IUPAC4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCO[C@H](c3cnn(CC)c3)C2)nc(N)n1
InChIInChI=1S/C17H27N7O/c1-3-5-6-19-15-9-16(22-17(18)21-15)23-7-8-25-14(12-23)13-10-20-24(4-2)11-13/h9-11,14H,3-8,12H2,1-2H3,(H3,18,19,21,22)/t14-/m0/s1
InChIKeyAFQYHRARNBQGPR-AWEZNQCLSA-N
MW345.45 g/mol
LogP2.07
Rot. Bonds7

About 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine

4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine (PubChem CID 100646624) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine
PubChem CID100646624
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCO[C@H](c3cnn(CC)c3)C2)nc(N)n1
InChIInChI=1S/C17H27N7O/c1-3-5-6-19-15-9-16(22-17(18)21-15)23-7-8-25-14(12-23)13-10-20-24(4-2)11-13/h9-11,14H,3-8,12H2,1-2H3,(H3,18,19,21,22)/t14-/m0/s1
InChIKeyAFQYHRARNBQGPR-AWEZNQCLSA-N
XLogP2.07
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.07
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-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine (CID 100646624) is 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine is CCCCNc1cc(N2CCO[C@H](c3cnn(CC)c3)C2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is AFQYHRARNBQGPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N7O/c1-3-5-6-19-15-9-16(22-17(18)21-15)23-7-8-25-14(12-23)13-10-20-24(4-2)11-13/h9-11,14H,3-8,12H2,1-2H3,(H3,18,19,21,22)/t14-/m0/s1.
What are the key properties of 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine?
4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 345.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 100646624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).