1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea

C23H21N7O4S — CID 59020544

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
SMILESCOc1cc2ncnc(Nc3cnc(NC(=S)NCc4ccc5c(c4)OCO5)nc3)c2cc1OC
InChIInChI=1S/C23H21N7O4S/c1-31-18-6-15-16(7-19(18)32-2)27-11-28-21(15)29-14-9-24-22(25-10-14)30-23(35)26-8-13-3-4-17-20(5-13)34-12-33-17/h3-7,9-11H,8,12H2,1-2H3,(H,27,28,29)(H2,24,25,26,30,35)
InChIKeyWBZFATJGQQOBIB-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.40
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea (PubChem CID 59020544) has the molecular formula C23H21N7O4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
PubChem CID59020544
Molecular FormulaC23H21N7O4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
SMILESCOc1cc2ncnc(Nc3cnc(NC(=S)NCc4ccc5c(c4)OCO5)nc3)c2cc1OC
InChIInChI=1S/C23H21N7O4S/c1-31-18-6-15-16(7-19(18)32-2)27-11-28-21(15)29-14-9-24-22(25-10-14)30-23(35)26-8-13-3-4-17-20(5-13)34-12-33-17/h3-7,9-11H,8,12H2,1-2H3,(H,27,28,29)(H2,24,25,26,30,35)
InChIKeyWBZFATJGQQOBIB-UHFFFAOYSA-N
XLogP3.40
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
CID 89167840
N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 117092333
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11562471
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 58414368
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
N-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 66554700
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyquinoline-4-carboxamide
CID 110851796
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea (CID 59020544) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea is COc1cc2ncnc(Nc3cnc(NC(=S)NCc4ccc5c(c4)OCO5)nc3)c2cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?
The InChIKey is WBZFATJGQQOBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4S/c1-31-18-6-15-16(7-19(18)32-2)27-11-28-21(15)29-14-9-24-22(25-10-14)30-23(35)26-8-13-3-4-17-20(5-13)34-12-33-17/h3-7,9-11H,8,12H2,1-2H3,(H,27,28,29)(H2,24,25,26,30,35).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea has a molecular weight of 491.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 59020544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).