4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine

C13H15N3 — CID 145324859

IUPAC4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC/C=C(C)\C(=C/C)c1ncnc2[nH]ccc12
InChIInChI=1S/C13H15N3/c1-4-9(3)10(5-2)12-11-6-7-14-13(11)16-8-15-12/h4-8H,1-3H3,(H,14,15,16)/b9-4-,10-5+
InChIKeyMIJRUBSPCMKKBG-DHPVUTNOSA-N
MW213.28 g/mol
LogP3.33
Rot. Bonds2

About 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 145324859) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID145324859
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC/C=C(C)\C(=C/C)c1ncnc2[nH]ccc12
InChIInChI=1S/C13H15N3/c1-4-9(3)10(5-2)12-11-6-7-14-13(11)16-8-15-12/h4-8H,1-3H3,(H,14,15,16)/b9-4-,10-5+
InChIKeyMIJRUBSPCMKKBG-DHPVUTNOSA-N
XLogP3.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbut-1-en-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11644053
ethane;N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 143330703
4-prop-1-enyl-7H-pyrrolo[2,3-d]pyrimidine
CID 73037755
7H-pyrrolo[2,3-d]pyrimidine-4-thiolate
CID 59609036
N-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166244264
N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143080878
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 67204102
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352
4-fluoro-7H-pyrrolo[2,3-d]pyrimidine
CID 77134589
[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid
CID 71258213
N-(2-carbamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166336925

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 145324859) is 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine is C/C=C(C)\C(=C/C)c1ncnc2[nH]ccc12.
What is the InChIKey of 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is MIJRUBSPCMKKBG-DHPVUTNOSA-N. The full InChI is InChI=1S/C13H15N3/c1-4-9(3)10(5-2)12-11-6-7-14-13(11)16-8-15-12/h4-8H,1-3H3,(H,14,15,16)/b9-4-,10-5+.
What are the key properties of 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 213.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 145324859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).