1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea

C18H20ClN5OS — CID 133254564

IUPAC1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C18H20ClN5OS/c19-15-8-16(24-10-12-4-1-2-5-13(12)11-24)22-17(21-15)23-18(26)20-9-14-6-3-7-25-14/h1-2,4-5,8,14H,3,6-7,9-11H2,(H2,20,21,22,23,26)
InChIKeyPDOQDYUEJPIENH-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.12
Rot. Bonds4

About 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea

1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 133254564) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID133254564
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C18H20ClN5OS/c19-15-8-16(24-10-12-4-1-2-5-13(12)11-24)22-17(21-15)23-18(26)20-9-14-6-3-7-25-14/h1-2,4-5,8,14H,3,6-7,9-11H2,(H2,20,21,22,23,26)
InChIKeyPDOQDYUEJPIENH-UHFFFAOYSA-N
XLogP3.12
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778250
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254512
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778160
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254511
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046608
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777970
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254489
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100778276
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786194

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 133254564) is 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PDOQDYUEJPIENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c19-15-8-16(24-10-12-4-1-2-5-13(12)11-24)22-17(21-15)23-18(26)20-9-14-6-3-7-25-14/h1-2,4-5,8,14H,3,6-7,9-11H2,(H2,20,21,22,23,26).
What are the key properties of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 389.91 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 133254564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).