2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one

C14H27N5O2 — CID 137141109

IUPAC2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(NC(O)NCCCCCCN)n1
InChIInChI=1S/C14H27N5O2/c1-10(2)11-9-12(20)18-13(17-11)19-14(21)16-8-6-4-3-5-7-15/h9-10,14,16,21H,3-8,15H2,1-2H3,(H2,17,18,19,20)
InChIKeyMVOAQTJORULBOZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.69
Rot. Bonds10

About 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one

2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 137141109) has the molecular formula C14H27N5O2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID137141109
Molecular FormulaC14H27N5O2
Molecular Weight297.40 g/mol
Exact Mass297.22
IUPAC Name2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(NC(O)NCCCCCCN)n1
InChIInChI=1S/C14H27N5O2/c1-10(2)11-9-12(20)18-13(17-11)19-14(21)16-8-6-4-3-5-7-15/h9-10,14,16,21H,3-8,15H2,1-2H3,(H2,17,18,19,20)
InChIKeyMVOAQTJORULBOZ-UHFFFAOYSA-N
XLogP0.69
TPSA116.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea
CID 135698173
1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-propylurea
CID 135730282
1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 135911744
1-(6-aminohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 136165298
1-heptyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 136204794
1-(5-isocyanatopentyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 136390138
1-(6-isocyanatohexyl)-3-(6-oxo-4-prop-1-en-2-yl-1H-pyrimidin-2-yl)urea
CID 136476484
1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 137032913
2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one
CID 137048965
1-butyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 137079224
1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-propylurea
CID 137095044
6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
CID 137141108

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one (CID 137141109) is 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(NC(O)NCCCCCCN)n1.
What is the InChIKey of 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MVOAQTJORULBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2/c1-10(2)11-9-12(20)18-13(17-11)19-14(21)16-8-6-4-3-5-7-15/h9-10,14,16,21H,3-8,15H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one?
2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 297.40 g/mol, XLogP of 0.69, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-aminohexylamino)-hydroxymethyl]amino]-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137141109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).