N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine

C21H29N5O2 — CID 142745771

IUPACN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESc1cc(N2CCCC2)nc(Nc2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C21H29N5O2/c1-2-12-26(11-1)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)28-15-3-10-25-13-16-27-17-14-25/h4-9H,1-3,10-17H2,(H,22,23,24)
InChIKeyVBUIVVCHVDKSFL-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.92
Rot. Bonds8

About N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine

N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 142745771) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID142745771
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESc1cc(N2CCCC2)nc(Nc2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C21H29N5O2/c1-2-12-26(11-1)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)28-15-3-10-25-13-16-27-17-14-25/h4-9H,1-3,10-17H2,(H,22,23,24)
InChIKeyVBUIVVCHVDKSFL-UHFFFAOYSA-N
XLogP2.92
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine (CID 142745771) is N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine is c1cc(N2CCCC2)nc(Nc2ccc(OCCCN3CCOCC3)cc2)n1.
What is the InChIKey of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is VBUIVVCHVDKSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-2-12-26(11-1)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)28-15-3-10-25-13-16-27-17-14-25/h4-9H,1-3,10-17H2,(H,22,23,24).
What are the key properties of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 383.50 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 142745771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).