butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol

C28H44N4O3 — CID 143198431

IUPACbutan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
SMILESC=O.CC.CCCCO.CNC.Cc1ccc2c(N3CCCC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C19H19N3O.C4H10O.C2H7N.C2H6.CH2O/c1-13-8-9-14-16(12-13)20-18(15-6-2-3-7-17(15)23)21-19(14)22-10-4-5-11-22;1-2-3-4-5;1-3-2;2*1-2/h2-3,6-9,12,23H,4-5,10-11H2,1H3;5H,2-4H2,1H3;3H,1-2H3;1-2H3;1H2
InChIKeyXICHZNNTDBYSBI-UHFFFAOYSA-N
MW484.69 g/mol
LogP5.37
Rot. Bonds4

About butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol

butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol (PubChem CID 143198431) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol.

Molecular Properties

Compound Namebutan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
PubChem CID143198431
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Namebutan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
SMILESC=O.CC.CCCCO.CNC.Cc1ccc2c(N3CCCC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C19H19N3O.C4H10O.C2H7N.C2H6.CH2O/c1-13-8-9-14-16(12-13)20-18(15-6-2-3-7-17(15)23)21-19(14)22-10-4-5-11-22;1-2-3-4-5;1-3-2;2*1-2/h2-3,6-9,12,23H,4-5,10-11H2,1H3;5H,2-4H2,1H3;3H,1-2H3;1-2H3;1H2
InChIKeyXICHZNNTDBYSBI-UHFFFAOYSA-N
XLogP5.37
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
The IUPAC name of butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol (CID 143198431) is butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol.
What is the SMILES notation for butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
The canonical SMILES for butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol is C=O.CC.CCCCO.CNC.Cc1ccc2c(N3CCCC3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
The InChIKey is XICHZNNTDBYSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C4H10O.C2H7N.C2H6.CH2O/c1-13-8-9-14-16(12-13)20-18(15-6-2-3-7-17(15)23)21-19(14)22-10-4-5-11-22;1-2-3-4-5;1-3-2;2*1-2/h2-3,6-9,12,23H,4-5,10-11H2,1H3;5H,2-4H2,1H3;3H,1-2H3;1-2H3;1H2.
What are the key properties of butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol?
butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol has a molecular weight of 484.69 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol is sourced from PubChem (CID 143198431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).