1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol

C16H28N5O+ — CID 123582961

IUPAC1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol
SMILESCCCCNc1ncc(CC)c(NC=[N+]2CCC(O)CC2)n1
InChIInChI=1S/C16H27N5O/c1-3-5-8-17-16-18-11-13(4-2)15(20-16)19-12-21-9-6-14(22)7-10-21/h11-12,14,22H,3-10H2,1-2H3,(H,17,18,20)/p+1
InChIKeyXKSJLOMFGMYRHR-UHFFFAOYSA-O
MW306.43 g/mol
LogP1.86
Rot. Bonds7

About 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol

1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol (PubChem CID 123582961) has the molecular formula C16H28N5O+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol
PubChem CID123582961
Molecular FormulaC16H28N5O+
Molecular Weight306.43 g/mol
Exact Mass306.23
IUPAC Name1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol
SMILESCCCCNc1ncc(CC)c(NC=[N+]2CCC(O)CC2)n1
InChIInChI=1S/C16H27N5O/c1-3-5-8-17-16-18-11-13(4-2)15(20-16)19-12-21-9-6-14(22)7-10-21/h11-12,14,22H,3-10H2,1-2H3,(H,17,18,20)/p+1
InChIKeyXKSJLOMFGMYRHR-UHFFFAOYSA-O
XLogP1.86
TPSA73.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol?
The IUPAC name of 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol (CID 123582961) is 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol.
What is the SMILES notation for 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol?
The canonical SMILES for 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol is CCCCNc1ncc(CC)c(NC=[N+]2CCC(O)CC2)n1.
What is the InChIKey of 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol?
The InChIKey is XKSJLOMFGMYRHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N5O/c1-3-5-8-17-16-18-11-13(4-2)15(20-16)19-12-21-9-6-14(22)7-10-21/h11-12,14,22H,3-10H2,1-2H3,(H,17,18,20)/p+1.
What are the key properties of 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol?
1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol has a molecular weight of 306.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(butylamino)-5-ethylpyrimidin-4-yl]amino]methylidene]piperidin-1-ium-4-ol is sourced from PubChem (CID 123582961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).