N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine

C18H16N4 — CID 5328388

IUPACN-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESC[C@H](Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C18H16N4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12,22H,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeyLITMWRKODNTXFW-LBPRGKRZSA-N
MW288.35 g/mol
LogP4.28
Rot. Bonds3

About N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine

N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 5328388) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID5328388
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC NameN-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESC[C@H](Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C18H16N4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12,22H,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeyLITMWRKODNTXFW-LBPRGKRZSA-N
XLogP4.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine (CID 5328388) is N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine is C[C@H](Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is LITMWRKODNTXFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12,22H,1H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine?
N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 288.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 5328388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).