2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol

C17H21ClN6O — CID 143569482

IUPAC2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol
SMILES[H]/N=C/C(=C\N)c1cnc(-c2cc(Cl)ccc2O)nc1NCC(N)CC
InChIInChI=1S/C17H21ClN6O/c1-2-12(21)8-22-17-14(10(6-19)7-20)9-23-16(24-17)13-5-11(18)3-4-15(13)25/h3-7,9,12,19,25H,2,8,20-21H2,1H3,(H,22,23,24)/b10-7+,19-6+
InChIKeyUWZCMVFWQCSMCJ-VOIIKKCGSA-N
MW360.85 g/mol
LogP2.60
Rot. Bonds7

About 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol

2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol (PubChem CID 143569482) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol
PubChem CID143569482
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol
SMILES[H]/N=C/C(=C\N)c1cnc(-c2cc(Cl)ccc2O)nc1NCC(N)CC
InChIInChI=1S/C17H21ClN6O/c1-2-12(21)8-22-17-14(10(6-19)7-20)9-23-16(24-17)13-5-11(18)3-4-15(13)25/h3-7,9,12,19,25H,2,8,20-21H2,1H3,(H,22,23,24)/b10-7+,19-6+
InChIKeyUWZCMVFWQCSMCJ-VOIIKKCGSA-N
XLogP2.60
TPSA133.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol?
The IUPAC name of 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol (CID 143569482) is 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol is [H]/N=C/C(=C\N)c1cnc(-c2cc(Cl)ccc2O)nc1NCC(N)CC.
What is the InChIKey of 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol?
The InChIKey is UWZCMVFWQCSMCJ-VOIIKKCGSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-2-12(21)8-22-17-14(10(6-19)7-20)9-23-16(24-17)13-5-11(18)3-4-15(13)25/h3-7,9,12,19,25H,2,8,20-21H2,1H3,(H,22,23,24)/b10-7+,19-6+.
What are the key properties of 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol?
2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol has a molecular weight of 360.85 g/mol, XLogP of 2.60, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol is sourced from PubChem (CID 143569482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).