4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

C19H25BrClN7 — CID 88572123

IUPAC4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(CCCN)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25BrClN7/c20-17(23)16-18(24)25-12-26-19(16)27-10-6-15(7-11-27)28(9-1-8-22)14-4-2-13(21)3-5-14/h2-5,12,15,23H,1,6-11,22H2,(H2,24,25,26)/b23-17-
InChIKeyYFZVMMHFEVDMBI-QJOMJCCJSA-N
MW466.82 g/mol
LogP3.26
Rot. Bonds7

About 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (PubChem CID 88572123) has the molecular formula C19H25BrClN7 and a molecular weight of 466.82 g/mol. Its IUPAC name is 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.

Molecular Properties

Compound Name4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
PubChem CID88572123
Molecular FormulaC19H25BrClN7
Molecular Weight466.82 g/mol
Exact Mass465.10
IUPAC Name4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(CCCN)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25BrClN7/c20-17(23)16-18(24)25-12-26-19(16)27-10-6-15(7-11-27)28(9-1-8-22)14-4-2-13(21)3-5-14/h2-5,12,15,23H,1,6-11,22H2,(H2,24,25,26)/b23-17-
InChIKeyYFZVMMHFEVDMBI-QJOMJCCJSA-N
XLogP3.26
TPSA108.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.82
LogP ≤ 53.26
H-Bond Donors ≤ 53
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 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
The IUPAC name of 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (CID 88572123) is 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.
What is the SMILES notation for 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
The canonical SMILES for 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is [H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(CCCN)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
The InChIKey is YFZVMMHFEVDMBI-QJOMJCCJSA-N. The full InChI is InChI=1S/C19H25BrClN7/c20-17(23)16-18(24)25-12-26-19(16)27-10-6-15(7-11-27)28(9-1-8-22)14-4-2-13(21)3-5-14/h2-5,12,15,23H,1,6-11,22H2,(H2,24,25,26)/b23-17-.
What are the key properties of 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide has a molecular weight of 466.82 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is sourced from PubChem (CID 88572123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).