2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C15H26N4S — CID 106477958

IUPAC2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN(C)CCCN2C)nc(=S)c1C(C)C
InChIInChI=1S/C15H26N4S/c1-10(2)13-11(3)16-14(17-15(13)20)12-9-18(4)7-6-8-19(12)5/h10,12H,6-9H2,1-5H3,(H,16,17,20)
InChIKeyFIFJQIAVOFGTKU-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.88
Rot. Bonds2

About 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477958) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477958
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN(C)CCCN2C)nc(=S)c1C(C)C
InChIInChI=1S/C15H26N4S/c1-10(2)13-11(3)16-14(17-15(13)20)12-9-18(4)7-6-8-19(12)5/h10,12H,6-9H2,1-5H3,(H,16,17,20)
InChIKeyFIFJQIAVOFGTKU-UHFFFAOYSA-N
XLogP2.88
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475170
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475425
6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
CID 106475930
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476179
2-(1,4-dimethylpiperazin-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476915
2-[2-(diethylamino)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476931
2-[2-(dimethylamino)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476950
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476951
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476990
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477200
2-(1,4-Dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477457
2-(1,4-dimethylpiperazin-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477920

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477958) is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CN(C)CCCN2C)nc(=S)c1C(C)C.
What is the InChIKey of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is FIFJQIAVOFGTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-10(2)13-11(3)16-14(17-15(13)20)12-9-18(4)7-6-8-19(12)5/h10,12H,6-9H2,1-5H3,(H,16,17,20).
What are the key properties of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 294.47 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).