4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C12H16ClN5O2 — CID 146656544

IUPAC4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(N[C@@H]3CCCC[C@@H]3O)nc(NCl)c21
InChIInChI=1S/C12H16ClN5O2/c13-18-10-9-7(5-14-11(9)20)16-12(17-10)15-6-3-1-2-4-8(6)19/h6,8,19H,1-5H2,(H,14,20)(H2,15,16,17,18)/t6-,8+/m1/s1
InChIKeyRSPXDBCZYXRSPF-SVRRBLITSA-N
MW297.75 g/mol
LogP1.00
Rot. Bonds3

About 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146656544) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146656544
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(N[C@@H]3CCCC[C@@H]3O)nc(NCl)c21
InChIInChI=1S/C12H16ClN5O2/c13-18-10-9-7(5-14-11(9)20)16-12(17-10)15-6-3-1-2-4-8(6)19/h6,8,19H,1-5H2,(H,14,20)(H2,15,16,17,18)/t6-,8+/m1/s1
InChIKeyRSPXDBCZYXRSPF-SVRRBLITSA-N
XLogP1.00
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 146656544) is 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(N[C@@H]3CCCC[C@@H]3O)nc(NCl)c21.
What is the InChIKey of 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is RSPXDBCZYXRSPF-SVRRBLITSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c13-18-10-9-7(5-14-11(9)20)16-12(17-10)15-6-3-1-2-4-8(6)19/h6,8,19H,1-5H2,(H,14,20)(H2,15,16,17,18)/t6-,8+/m1/s1.
What are the key properties of 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 297.75 g/mol, XLogP of 1.00, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloroamino)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146656544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).