N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide

C19H23N5O — CID 58098837

IUPACN-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESC=CC(=C)[C@H](C)CNc1ccnc(Nc2cccc(NC(C)=O)c2)n1
InChIInChI=1S/C19H23N5O/c1-5-13(2)14(3)12-21-18-9-10-20-19(24-18)23-17-8-6-7-16(11-17)22-15(4)25/h5-11,14H,1-2,12H2,3-4H3,(H,22,25)(H2,20,21,23,24)/t14-/m1/s1
InChIKeyFYFTUTOEQILMFH-CQSZACIVSA-N
MW337.43 g/mol
LogP3.97
Rot. Bonds8

About N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide

N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 58098837) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID58098837
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC NameN-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESC=CC(=C)[C@H](C)CNc1ccnc(Nc2cccc(NC(C)=O)c2)n1
InChIInChI=1S/C19H23N5O/c1-5-13(2)14(3)12-21-18-9-10-20-19(24-18)23-17-8-6-7-16(11-17)22-15(4)25/h5-11,14H,1-2,12H2,3-4H3,(H,22,25)(H2,20,21,23,24)/t14-/m1/s1
InChIKeyFYFTUTOEQILMFH-CQSZACIVSA-N
XLogP3.97
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112903173
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467
N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112900295
N-[3-[[4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112887387
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
N-[4-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893768
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112895908
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 58098837) is N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide is C=CC(=C)[C@H](C)CNc1ccnc(Nc2cccc(NC(C)=O)c2)n1.
What is the InChIKey of N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is FYFTUTOEQILMFH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N5O/c1-5-13(2)14(3)12-21-18-9-10-20-19(24-18)23-17-8-6-7-16(11-17)22-15(4)25/h5-11,14H,1-2,12H2,3-4H3,(H,22,25)(H2,20,21,23,24)/t14-/m1/s1.
What are the key properties of N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 337.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 58098837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).