1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C22H29N5O2S — CID 100778276

IUPAC1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C22H29N5O2S/c30-22(23-16-18-11-8-14-28-18)26-21-24-19(27-12-6-1-2-7-13-27)15-20(25-21)29-17-9-4-3-5-10-17/h3-5,9-10,15,18H,1-2,6-8,11-14,16H2,(H2,23,24,25,26,30)/t18-/m1/s1
InChIKeyQNMLDSGWTVMSOX-GOSISDBHSA-N
MW427.57 g/mol
LogP4.11
Rot. Bonds6

About 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 100778276) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID100778276
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C22H29N5O2S/c30-22(23-16-18-11-8-14-28-18)26-21-24-19(27-12-6-1-2-7-13-27)15-20(25-21)29-17-9-4-3-5-10-17/h3-5,9-10,15,18H,1-2,6-8,11-14,16H2,(H2,23,24,25,26,30)/t18-/m1/s1
InChIKeyQNMLDSGWTVMSOX-GOSISDBHSA-N
XLogP4.11
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 133254538
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778338
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778265
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254511
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778250
1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100791214
1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790930
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778032
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778193
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778228

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 100778276) is 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@H]1CCCO1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is QNMLDSGWTVMSOX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N5O2S/c30-22(23-16-18-11-8-14-28-18)26-21-24-19(27-12-6-1-2-7-13-27)15-20(25-21)29-17-9-4-3-5-10-17/h3-5,9-10,15,18H,1-2,6-8,11-14,16H2,(H2,23,24,25,26,30)/t18-/m1/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 427.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100778276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).