6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine

C21H25N5 — CID 139393313

IUPAC6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine
SMILESC=N/C=C\C(=C/C)Nc1cc(NC(C)C2CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H25N5/c1-4-18(12-13-22-3)24-20-14-19(23-15(2)16-10-11-16)25-21(26-20)17-8-6-5-7-9-17/h4-9,12-16H,3,10-11H2,1-2H3,(H2,23,24,25,26)/b13-12-,18-4+
InChIKeyPBLWBCQWVOJOMW-SVICIMJMSA-N
MW347.47 g/mol
LogP4.88
Rot. Bonds8

About 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine

6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine (PubChem CID 139393313) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine
PubChem CID139393313
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine
SMILESC=N/C=C\C(=C/C)Nc1cc(NC(C)C2CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H25N5/c1-4-18(12-13-22-3)24-20-14-19(23-15(2)16-10-11-16)25-21(26-20)17-8-6-5-7-9-17/h4-9,12-16H,3,10-11H2,1-2H3,(H2,23,24,25,26)/b13-12-,18-4+
InChIKeyPBLWBCQWVOJOMW-SVICIMJMSA-N
XLogP4.88
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine (CID 139393313) is 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine is C=N/C=C\C(=C/C)Nc1cc(NC(C)C2CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine?
The InChIKey is PBLWBCQWVOJOMW-SVICIMJMSA-N. The full InChI is InChI=1S/C21H25N5/c1-4-18(12-13-22-3)24-20-14-19(23-15(2)16-10-11-16)25-21(26-20)17-8-6-5-7-9-17/h4-9,12-16H,3,10-11H2,1-2H3,(H2,23,24,25,26)/b13-12-,18-4+.
What are the key properties of 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine?
6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine has a molecular weight of 347.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-cyclopropylethyl)-4-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 139393313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).