1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride

C20H32ClN5OS — CID 18326570

IUPAC1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride
SMILESC=CCNc1nc(NC(=O)NCCCCCCCCC)c2scc(C)c2n1.Cl
InChIInChI=1S/C20H31N5OS.ClH/c1-4-6-7-8-9-10-11-13-22-20(26)25-18-17-16(15(3)14-27-17)23-19(24-18)21-12-5-2;/h5,14H,2,4,6-13H2,1,3H3,(H3,21,22,23,24,25,26);1H
InChIKeyCCHNWBKKYKUYRO-UHFFFAOYSA-N
MW426.03 g/mol
LogP5.89
Rot. Bonds12

About 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride

1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride (PubChem CID 18326570) has the molecular formula C20H32ClN5OS and a molecular weight of 426.03 g/mol. Its IUPAC name is 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride.

Molecular Properties

Compound Name1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride
PubChem CID18326570
Molecular FormulaC20H32ClN5OS
Molecular Weight426.03 g/mol
Exact Mass425.20
IUPAC Name1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride
SMILESC=CCNc1nc(NC(=O)NCCCCCCCCC)c2scc(C)c2n1.Cl
InChIInChI=1S/C20H31N5OS.ClH/c1-4-6-7-8-9-10-11-13-22-20(26)25-18-17-16(15(3)14-27-17)23-19(24-18)21-12-5-2;/h5,14H,2,4,6-13H2,1,3H3,(H3,21,22,23,24,25,26);1H
InChIKeyCCHNWBKKYKUYRO-UHFFFAOYSA-N
XLogP5.89
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.03
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride
CID 18326505
2-chloro-N-dodecyl-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 18326380
1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea
CID 593495
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-dodecyl-3-phenylurea
CID 3697946
1-(4,6-dimethoxypyrimidin-2-yl)-3-hexylurea
CID 27255463
N-pentyl-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 109202346
4-N,8-N-dimethyl-2-N,6-N-bis(prop-2-enyl)pyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 118864845
methane;6-methyl-4-N-pentyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 159347736
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide
CID 108787788

Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride?
The IUPAC name of 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride (CID 18326570) is 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride.
What is the SMILES notation for 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride?
The canonical SMILES for 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride is C=CCNc1nc(NC(=O)NCCCCCCCCC)c2scc(C)c2n1.Cl.
What is the InChIKey of 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride?
The InChIKey is CCHNWBKKYKUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS.ClH/c1-4-6-7-8-9-10-11-13-22-20(26)25-18-17-16(15(3)14-27-17)23-19(24-18)21-12-5-2;/h5,14H,2,4,6-13H2,1,3H3,(H3,21,22,23,24,25,26);1H.
What are the key properties of 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride?
1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride has a molecular weight of 426.03 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]-3-nonylurea;hydrochloride is sourced from PubChem (CID 18326570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).