1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea

C20H34N6OS — CID 100776970

IUPAC1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H34N6OS/c1-27-15-10-21-20(28)24-19-22-17(25-11-6-2-3-7-12-25)16-18(23-19)26-13-8-4-5-9-14-26/h16H,2-15H2,1H3,(H2,21,22,23,24,28)
InChIKeyZQZCMDINUSINDU-UHFFFAOYSA-N
MW406.60 g/mol
LogP3.17
Rot. Bonds6

About 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea

1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 100776970) has the molecular formula C20H34N6OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
PubChem CID100776970
Molecular FormulaC20H34N6OS
Molecular Weight406.60 g/mol
Exact Mass406.25
IUPAC Name1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H34N6OS/c1-27-15-10-21-20(28)24-19-22-17(25-11-6-2-3-7-12-25)16-18(23-19)26-13-8-4-5-9-14-26/h16H,2-15H2,1H3,(H2,21,22,23,24,28)
InChIKeyZQZCMDINUSINDU-UHFFFAOYSA-N
XLogP3.17
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100776765
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776761
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776915
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133254332
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133254329
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776767
1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea
CID 100774538
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777450
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125049132
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-(2-methoxyethyl)-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047841

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea (CID 100776970) is 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is ZQZCMDINUSINDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6OS/c1-27-15-10-21-20(28)24-19-22-17(25-11-6-2-3-7-12-25)16-18(23-19)26-13-8-4-5-9-14-26/h16H,2-15H2,1H3,(H2,21,22,23,24,28).
What are the key properties of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 406.60 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 100776970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).