4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one

C10H15IN4O — CID 136792788

IUPAC4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESN[C@@H]1CCCC[C@H]1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15IN4O/c11-8-9(13-5-14-10(8)16)15-7-4-2-1-3-6(7)12/h5-7H,1-4,12H2,(H2,13,14,15,16)/t6-,7-/m1/s1
InChIKeyJUTOFWZVWDZIPW-RNFRBKRXSA-N
MW334.16 g/mol
LogP1.06
Rot. Bonds2

About 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one

4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136792788) has the molecular formula C10H15IN4O and a molecular weight of 334.16 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136792788
Molecular FormulaC10H15IN4O
Molecular Weight334.16 g/mol
Exact Mass334.03
IUPAC Name4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESN[C@@H]1CCCC[C@H]1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15IN4O/c11-8-9(13-5-14-10(8)16)15-7-4-2-1-3-6(7)12/h5-7H,1-4,12H2,(H2,13,14,15,16)/t6-,7-/m1/s1
InChIKeyJUTOFWZVWDZIPW-RNFRBKRXSA-N
XLogP1.06
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-Amino-6-(cyclohexylamino)pyrimidin-4(3H)-one
CID 135741811
4-(5-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136689853
5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731498
5-iodo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731506
4-(6-aminohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755772
5-iodo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778296
5-iodo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780971
4-[[(1R,2R)-2-aminocyclohexyl]amino]-1H-pyrimidin-6-one
CID 136792790
5-amino-4-[[(1R,2R)-2-aminocyclohexyl]amino]-1H-pyrimidin-6-one
CID 136792793
4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-bromo-1H-pyrimidin-6-one
CID 136792795
4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-chloro-1H-pyrimidin-6-one
CID 136792796
4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805290

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136792788) is 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is N[C@@H]1CCCC[C@H]1Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JUTOFWZVWDZIPW-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H15IN4O/c11-8-9(13-5-14-10(8)16)15-7-4-2-1-3-6(7)12/h5-7H,1-4,12H2,(H2,13,14,15,16)/t6-,7-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 334.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136792788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).