1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea

C21H26N6O2S — CID 24637224

IUPAC1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C21H26N6O2S/c1-13-16(14(2)27-20(23-13)17-7-3-4-8-18(17)26-27)9-10-19(28)24-25-21(30)22-12-15-6-5-11-29-15/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,24,28)(H2,22,25,30)
InChIKeyNJUADMIGXYZWNA-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.11
Rot. Bonds5

About 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea

1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 24637224) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID24637224
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C21H26N6O2S/c1-13-16(14(2)27-20(23-13)17-7-3-4-8-18(17)26-27)9-10-19(28)24-25-21(30)22-12-15-6-5-11-29-15/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,24,28)(H2,22,25,30)
InChIKeyNJUADMIGXYZWNA-UHFFFAOYSA-N
XLogP2.11
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 60576345
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 24619762
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 17470885
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998
N-[cyclopropyl(phenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46513404
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(3-hydroxybutyl)propanamide
CID 111429259
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
CID 119603111
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 55705370
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 55478692
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 41337104

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea (CID 24637224) is 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is NJUADMIGXYZWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-13-16(14(2)27-20(23-13)17-7-3-4-8-18(17)26-27)9-10-19(28)24-25-21(30)22-12-15-6-5-11-29-15/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,24,28)(H2,22,25,30).
What are the key properties of 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 426.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 24637224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).