6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine

C10H13ClN6O — CID 106195121

IUPAC6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCCCc1ncn[nH]1
InChIInChI=1S/C10H13ClN6O/c1-18-8-9(11)14-5-15-10(8)12-4-2-3-7-13-6-16-17-7/h5-6H,2-4H2,1H3,(H,12,14,15)(H,13,16,17)
InChIKeyXHXPOEFYVVPKPX-UHFFFAOYSA-N
MW268.71 g/mol
LogP1.30
Rot. Bonds6

About 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine

6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine (PubChem CID 106195121) has the molecular formula C10H13ClN6O and a molecular weight of 268.71 g/mol. Its IUPAC name is 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
PubChem CID106195121
Molecular FormulaC10H13ClN6O
Molecular Weight268.71 g/mol
Exact Mass268.08
IUPAC Name6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCCCc1ncn[nH]1
InChIInChI=1S/C10H13ClN6O/c1-18-8-9(11)14-5-15-10(8)12-4-2-3-7-13-6-16-17-7/h5-6H,2-4H2,1H3,(H,12,14,15)(H,13,16,17)
InChIKeyXHXPOEFYVVPKPX-UHFFFAOYSA-N
XLogP1.30
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 106193149
5-[(6-chloro-5-methoxypyrimidin-4-yl)amino]pentan-1-ol
CID 107318311
6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
CID 106538773
6-ethoxy-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 66327697
3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine
CID 102984527
5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975974
6-chloro-5-methyl-2-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 106195112
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine
CID 64530053
6-chloro-5-methoxy-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 106405714
N-(6-chloro-5-methoxypyrimidin-4-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 106193011
3-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazin-2-amine
CID 106195203
N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine
CID 64532036

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine (CID 106195121) is 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine is COc1c(Cl)ncnc1NCCCc1ncn[nH]1.
What is the InChIKey of 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
The InChIKey is XHXPOEFYVVPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6O/c1-18-8-9(11)14-5-15-10(8)12-4-2-3-7-13-6-16-17-7/h5-6H,2-4H2,1H3,(H,12,14,15)(H,13,16,17).
What are the key properties of 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine has a molecular weight of 268.71 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 106195121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).