[(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

C16H18Cl2N6O — CID 88884061

IUPAC[(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(/N=N/c2ccccc2Cl)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C16H18Cl2N6O/c17-11-3-1-2-4-12(11)23-24-13-14(18)21-16(19)22-15(13)20-10-6-5-9(7-10)8-25/h1-4,9-10,25H,5-8H2,(H3,19,20,21,22)/b24-23+/t9-,10+/m1/s1
InChIKeyZMOFXRYKQLOLIZ-VECRMKMQSA-N
MW381.27 g/mol
LogP4.35
Rot. Bonds5

About [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88884061) has the molecular formula C16H18Cl2N6O and a molecular weight of 381.27 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID88884061
Molecular FormulaC16H18Cl2N6O
Molecular Weight381.27 g/mol
Exact Mass380.09
IUPAC Name[(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(/N=N/c2ccccc2Cl)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C16H18Cl2N6O/c17-11-3-1-2-4-12(11)23-24-13-14(18)21-16(19)22-15(13)20-10-6-5-9(7-10)8-25/h1-4,9-10,25H,5-8H2,(H3,19,20,21,22)/b24-23+/t9-,10+/m1/s1
InChIKeyZMOFXRYKQLOLIZ-VECRMKMQSA-N
XLogP4.35
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88884061) is [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is Nc1nc(Cl)c(/N=N/c2ccccc2Cl)c(N[C@H]2CC[C@@H](CO)C2)n1.
What is the InChIKey of [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is ZMOFXRYKQLOLIZ-VECRMKMQSA-N. The full InChI is InChI=1S/C16H18Cl2N6O/c17-11-3-1-2-4-12(11)23-24-13-14(18)21-16(19)22-15(13)20-10-6-5-9(7-10)8-25/h1-4,9-10,25H,5-8H2,(H3,19,20,21,22)/b24-23+/t9-,10+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 381.27 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88884061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).