2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one

C14H23N5O3 — CID 137048965

IUPAC2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCO[C@H](NCCCCCCN=C=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C14H23N5O3/c1-11-9-12(21)18-13(17-11)19-14(22-2)16-8-6-4-3-5-7-15-10-20/h9,14,16H,3-8H2,1-2H3,(H2,17,18,19,21)/t14-/m1/s1
InChIKeyVOTWBOIMDLNICL-CQSZACIVSA-N
MW309.37 g/mol
LogP0.91
Rot. Bonds11

About 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one

2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137048965) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one
PubChem CID137048965
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCO[C@H](NCCCCCCN=C=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C14H23N5O3/c1-11-9-12(21)18-13(17-11)19-14(22-2)16-8-6-4-3-5-7-15-10-20/h9,14,16H,3-8H2,1-2H3,(H2,17,18,19,21)/t14-/m1/s1
InChIKeyVOTWBOIMDLNICL-CQSZACIVSA-N
XLogP0.91
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one (CID 137048965) is 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one is CO[C@H](NCCCCCCN=C=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VOTWBOIMDLNICL-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-11-9-12(21)18-13(17-11)19-14(22-2)16-8-6-4-3-5-7-15-10-20/h9,14,16H,3-8H2,1-2H3,(H2,17,18,19,21)/t14-/m1/s1.
What are the key properties of 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one?
2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 309.37 g/mol, XLogP of 0.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(6-isocyanatohexylamino)-methoxymethyl]amino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137048965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).