6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine

C13H17ClN4 — CID 87329948

IUPAC6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine
SMILESC=CCNc1ncnc(Cl)c1N(CC=C)CC=C
InChIInChI=1S/C13H17ClN4/c1-4-7-15-13-11(12(14)16-10-17-13)18(8-5-2)9-6-3/h4-6,10H,1-3,7-9H2,(H,15,16,17)
InChIKeyBQADYLZKTDPOJW-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.91
Rot. Bonds8

About 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine

6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine (PubChem CID 87329948) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine
PubChem CID87329948
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine
SMILESC=CCNc1ncnc(Cl)c1N(CC=C)CC=C
InChIInChI=1S/C13H17ClN4/c1-4-7-15-13-11(12(14)16-10-17-13)18(8-5-2)9-6-3/h4-6,10H,1-3,7-9H2,(H,15,16,17)
InChIKeyBQADYLZKTDPOJW-UHFFFAOYSA-N
XLogP2.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine
CID 67263065
6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine
CID 11600794
5-chloro-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 15746030
3-chloro-N-prop-2-enylquinoxalin-2-amine
CID 10775263
6-ethenyl-4-N-prop-2-enylpyrimidine-4,5-diamine
CID 90136224
4-N-tert-butyl-6-N-prop-2-enylpyrimidine-4,5,6-triamine
CID 22540214
N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62831874
N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 76848839
4-N-(2-fluorophenyl)-6-N-prop-2-enylpyrimidine-4,5,6-triamine
CID 19135993
5-chloro-N-prop-2-enylpyrimidin-2-amine
CID 79555505
6-methyl-N-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 130978964
2-methyl-N-prop-2-enyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 131113927

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine (CID 87329948) is 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine is C=CCNc1ncnc(Cl)c1N(CC=C)CC=C.
What is the InChIKey of 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine?
The InChIKey is BQADYLZKTDPOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-4-7-15-13-11(12(14)16-10-17-13)18(8-5-2)9-6-3/h4-6,10H,1-3,7-9H2,(H,15,16,17).
What are the key properties of 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine?
6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine has a molecular weight of 264.76 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 87329948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).