2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol

C12H22N4O2 — CID 114172023

IUPAC2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol
SMILESCC(C)c1c(N)ncnc1NCCCOCCO
InChIInChI=1S/C12H22N4O2/c1-9(2)10-11(13)15-8-16-12(10)14-4-3-6-18-7-5-17/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)
InChIKeyFSMQWUARROQAJK-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.99
Rot. Bonds8

About 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol

2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol (PubChem CID 114172023) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol
PubChem CID114172023
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol
SMILESCC(C)c1c(N)ncnc1NCCCOCCO
InChIInChI=1S/C12H22N4O2/c1-9(2)10-11(13)15-8-16-12(10)14-4-3-6-18-7-5-17/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)
InChIKeyFSMQWUARROQAJK-UHFFFAOYSA-N
XLogP0.99
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]butanamide
CID 80790850
4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 114129044
4-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80770662
2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol
CID 114172031
2-[3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]propoxy]ethanol
CID 106311213
3-[[6-(ethylamino)-5-propan-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 80771693
4-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]pentan-1-ol
CID 80852599
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-3-methoxypropan-1-ol
CID 106198795
4-N-(3-methyl-2-propan-2-ylbutyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 102908901
4-N-(3-methoxypropyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80772911
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829528
5-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80785534

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
The IUPAC name of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol (CID 114172023) is 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol is CC(C)c1c(N)ncnc1NCCCOCCO.
What is the InChIKey of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
The InChIKey is FSMQWUARROQAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)10-11(13)15-8-16-12(10)14-4-3-6-18-7-5-17/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol has a molecular weight of 254.33 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol is sourced from PubChem (CID 114172023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).