1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid

C12H18N4O3 — CID 136972244

IUPAC1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1c(NCC2(C(=O)O)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-8-9(15-7-16-10(8)17)14-6-12(11(18)19)4-2-1-3-5-12/h7H,1-6,13H2,(H,18,19)(H2,14,15,16,17)
InChIKeyYMHNJIVJHPFAOG-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.80
Rot. Bonds4

About 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 136972244) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID136972244
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1c(NCC2(C(=O)O)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-8-9(15-7-16-10(8)17)14-6-12(11(18)19)4-2-1-3-5-12/h7H,1-6,13H2,(H,18,19)(H2,14,15,16,17)
InChIKeyYMHNJIVJHPFAOG-UHFFFAOYSA-N
XLogP0.80
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 136972256
1-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309667
1-[[(3-carbamoyl-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309120
5-amino-4-(2-cyclopropylethylamino)-1H-pyrimidin-6-one
CID 136976144
1-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443605
5-amino-4-(3-aminopropylamino)-1H-pyrimidin-6-one
CID 136973357
5-amino-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679983
3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid
CID 136959119
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid
CID 137015847
5-amino-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976247
5-amino-4-[(4-hydroxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 137016701
1-[[(4-cyclopropyl-3-oxopyrazin-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433312

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 136972244) is 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is Nc1c(NCC2(C(=O)O)CCCCC2)nc[nH]c1=O.
What is the InChIKey of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YMHNJIVJHPFAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-8-9(15-7-16-10(8)17)14-6-12(11(18)19)4-2-1-3-5-12/h7H,1-6,13H2,(H,18,19)(H2,14,15,16,17).
What are the key properties of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136972244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).