1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol

C9H13ClFN5O — CID 123218553

IUPAC1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol
SMILESNc1ncnc(N2CCC(O)C(NCl)C2)c1F
InChIInChI=1S/C9H13ClFN5O/c10-15-5-3-16(2-1-6(5)17)9-7(11)8(12)13-4-14-9/h4-6,15,17H,1-3H2,(H2,12,13,14)
InChIKeyBGKSHGVKMOKWCS-UHFFFAOYSA-N
MW261.69 g/mol
LogP-0.12
Rot. Bonds2

About 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol

1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol (PubChem CID 123218553) has the molecular formula C9H13ClFN5O and a molecular weight of 261.69 g/mol. Its IUPAC name is 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol.

Molecular Properties

Compound Name1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol
PubChem CID123218553
Molecular FormulaC9H13ClFN5O
Molecular Weight261.69 g/mol
Exact Mass261.08
IUPAC Name1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol
SMILESNc1ncnc(N2CCC(O)C(NCl)C2)c1F
InChIInChI=1S/C9H13ClFN5O/c10-15-5-3-16(2-1-6(5)17)9-7(11)8(12)13-4-14-9/h4-6,15,17H,1-3H2,(H2,12,13,14)
InChIKeyBGKSHGVKMOKWCS-UHFFFAOYSA-N
XLogP-0.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5,6-Difluoropyrimidin-4-yl)piperidin-4-ol
CID 71091873
(3S,4S)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol
CID 118046972
(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 118055393
3-Amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol
CID 123328215
6-(3-Aminopiperidin-1-yl)-5-fluoropyrimidin-4-amine
CID 123706377
(4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 138511172
1-(6-Amino-5-fluoropyrimidin-4-yl)piperidin-4-ol
CID 140718719
6-[(3R)-3-aminopiperidin-1-yl]-5-fluoropyrimidin-4-amine
CID 145680505
[1-(6-Amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]azanium
CID 149288426
(3R,4R)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156497023
4-[[(5,6-Difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156497026
(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156511770

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol?
The IUPAC name of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol (CID 123218553) is 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol.
What is the SMILES notation for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol?
The canonical SMILES for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol is Nc1ncnc(N2CCC(O)C(NCl)C2)c1F.
What is the InChIKey of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol?
The InChIKey is BGKSHGVKMOKWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN5O/c10-15-5-3-16(2-1-6(5)17)9-7(11)8(12)13-4-14-9/h4-6,15,17H,1-3H2,(H2,12,13,14).
What are the key properties of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol?
1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol has a molecular weight of 261.69 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol is sourced from PubChem (CID 123218553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).