2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione

C13H21N3OS — CID 82457502

IUPAC2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
SMILESCC(C)OCCCNc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-9(2)17-7-3-6-14-11-8-12(18)16-13(15-11)10-4-5-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyTZCQIEOZYVSQEQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.24
Rot. Bonds7

About 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione

2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione (PubChem CID 82457502) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
PubChem CID82457502
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
SMILESCC(C)OCCCNc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-9(2)17-7-3-6-14-11-8-12(18)16-13(15-11)10-4-5-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyTZCQIEOZYVSQEQ-UHFFFAOYSA-N
XLogP3.24
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione (CID 82457502) is 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione is CC(C)OCCCNc1cc(=S)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The InChIKey is TZCQIEOZYVSQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(2)17-7-3-6-14-11-8-12(18)16-13(15-11)10-4-5-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione has a molecular weight of 267.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).