3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine

C19H20ClN5O2 — CID 123552648

IUPAC3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine
SMILESNc1ncccc1NCc1nc(OCC2CCOC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C19H20ClN5O2/c20-13-3-4-14-16(8-13)24-17(9-23-15-2-1-6-22-18(15)21)25-19(14)27-11-12-5-7-26-10-12/h1-4,6,8,12,23H,5,7,9-11H2,(H2,21,22)
InChIKeyOZTCLXFYNIYWPN-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.29
Rot. Bonds6

About 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine

3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine (PubChem CID 123552648) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine
PubChem CID123552648
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine
SMILESNc1ncccc1NCc1nc(OCC2CCOC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C19H20ClN5O2/c20-13-3-4-14-16(8-13)24-17(9-23-15-2-1-6-22-18(15)21)25-19(14)27-11-12-5-7-26-10-12/h1-4,6,8,12,23H,5,7,9-11H2,(H2,21,22)
InChIKeyOZTCLXFYNIYWPN-UHFFFAOYSA-N
XLogP3.29
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine?
The IUPAC name of 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine (CID 123552648) is 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine.
What is the SMILES notation for 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine?
The canonical SMILES for 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine is Nc1ncccc1NCc1nc(OCC2CCOC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine?
The InChIKey is OZTCLXFYNIYWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c20-13-3-4-14-16(8-13)24-17(9-23-15-2-1-6-22-18(15)21)25-19(14)27-11-12-5-7-26-10-12/h1-4,6,8,12,23H,5,7,9-11H2,(H2,21,22).
What are the key properties of 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine?
3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine has a molecular weight of 385.86 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[7-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyridine-2,3-diamine is sourced from PubChem (CID 123552648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).