N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene

C18H27ClFN5O — CID 142060008

IUPACN-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene
SMILESC=C.CC/C(C)=C(\C=C(/C)Nc1cc(Cl)nc(N)n1)CNC(=O)CCF
InChIInChI=1S/C16H23ClFN5O.C2H4/c1-4-10(2)12(9-20-15(24)5-6-18)7-11(3)21-14-8-13(17)22-16(19)23-14;1-2/h7-8H,4-6,9H2,1-3H3,(H,20,24)(H3,19,21,22,23);1-2H2/b11-7+,12-10+;
InChIKeyBSHVSWSPJSLUHI-OENMYPHOSA-N
MW383.90 g/mol
LogP4.03
Rot. Bonds8

About N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene

N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene (PubChem CID 142060008) has the molecular formula C18H27ClFN5O and a molecular weight of 383.90 g/mol. Its IUPAC name is N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene.

Molecular Properties

Compound NameN-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene
PubChem CID142060008
Molecular FormulaC18H27ClFN5O
Molecular Weight383.90 g/mol
Exact Mass383.19
IUPAC NameN-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene
SMILESC=C.CC/C(C)=C(\C=C(/C)Nc1cc(Cl)nc(N)n1)CNC(=O)CCF
InChIInChI=1S/C16H23ClFN5O.C2H4/c1-4-10(2)12(9-20-15(24)5-6-18)7-11(3)21-14-8-13(17)22-16(19)23-14;1-2/h7-8H,4-6,9H2,1-3H3,(H,20,24)(H3,19,21,22,23);1-2H2/b11-7+,12-10+;
InChIKeyBSHVSWSPJSLUHI-OENMYPHOSA-N
XLogP4.03
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-methylacetamide
CID 112725449
N'-(2-amino-6-chloropyrimidin-4-yl)-4,4,4-trifluorobutanehydrazide
CID 156821364
6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
CID 103669525
ethyl 2-[2-(2-amino-6-chloropyrimidin-4-yl)hydrazinyl]-2-oxoacetate
CID 146387327
ethyl 4-[(2-amino-6-chloropyrimidin-4-yl)amino]pentanoate
CID 133407085
ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate
CID 133363360
6-chloro-4-N-(2,2-dimethylbutyl)pyrimidine-2,4-diamine
CID 103463549
6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
CID 79040692
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-2-methylbutan-1-ol
CID 79880069
6-chloro-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-2,4-diamine
CID 71978665
3-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80819032
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,3-diol
CID 79880391

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene?
The IUPAC name of N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene (CID 142060008) is N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene.
What is the SMILES notation for N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene?
The canonical SMILES for N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene is C=C.CC/C(C)=C(\C=C(/C)Nc1cc(Cl)nc(N)n1)CNC(=O)CCF.
What is the InChIKey of N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene?
The InChIKey is BSHVSWSPJSLUHI-OENMYPHOSA-N. The full InChI is InChI=1S/C16H23ClFN5O.C2H4/c1-4-10(2)12(9-20-15(24)5-6-18)7-11(3)21-14-8-13(17)22-16(19)23-14;1-2/h7-8H,4-6,9H2,1-3H3,(H,20,24)(H3,19,21,22,23);1-2H2/b11-7+,12-10+;.
What are the key properties of N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene?
N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene has a molecular weight of 383.90 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[(E)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]prop-1-enyl]-3-methylpent-2-enyl]-3-fluoropropanamide;ethene is sourced from PubChem (CID 142060008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).