5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

C44H46BrN5O5 — CID 155130619

IUPAC5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(Oc3cc(Br)ncc3C(C)C)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H46BrN5O5/c1-30(2)39-24-46-42(45)23-40(39)55-41-25-47-44(50(28-33-11-19-37(53-5)20-12-33)29-34-13-21-38(54-6)22-14-34)48-43(41)49(26-31-7-15-35(51-3)16-8-31)27-32-9-17-36(52-4)18-10-32/h7-25,30H,26-29H2,1-6H3
InChIKeyASTJWQOVFXGXBS-UHFFFAOYSA-N
MW804.79 g/mol
LogP10.00
Rot. Bonds17

About 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 155130619) has the molecular formula C44H46BrN5O5 and a molecular weight of 804.79 g/mol. Its IUPAC name is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID155130619
Molecular FormulaC44H46BrN5O5
Molecular Weight804.79 g/mol
Exact Mass803.27
IUPAC Name5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(Oc3cc(Br)ncc3C(C)C)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H46BrN5O5/c1-30(2)39-24-46-42(45)23-40(39)55-41-25-47-44(50(28-33-11-19-37(53-5)20-12-33)29-34-13-21-38(54-6)22-14-34)48-43(41)49(26-31-7-15-35(51-3)16-8-31)27-32-9-17-36(52-4)18-10-32/h7-25,30H,26-29H2,1-6H3
InChIKeyASTJWQOVFXGXBS-UHFFFAOYSA-N
XLogP10.00
TPSA91.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.79
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 155130619) is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(Oc3cc(Br)ncc3C(C)C)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ASTJWQOVFXGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46BrN5O5/c1-30(2)39-24-46-42(45)23-40(39)55-41-25-47-44(50(28-33-11-19-37(53-5)20-12-33)29-34-13-21-38(54-6)22-14-34)48-43(41)49(26-31-7-15-35(51-3)16-8-31)27-32-9-17-36(52-4)18-10-32/h7-25,30H,26-29H2,1-6H3.
What are the key properties of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 804.79 g/mol, XLogP of 10.00, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-N,2-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155130619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).