N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C25H28N4O — CID 46886481

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)CCCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C25H28N4O/c1-3-29(24(30)22-14-13-20-11-7-8-12-21(20)17-22)23-15-16-26-25(28-23)27-18(2)19-9-5-4-6-10-19/h4-6,9-10,13-18H,3,7-8,11-12H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyHYSZMLOSXPVMSG-SFHVURJKSA-N
MW400.53 g/mol
LogP5.20
Rot. Bonds6

About N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 46886481) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID46886481
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)CCCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C25H28N4O/c1-3-29(24(30)22-14-13-20-11-7-8-12-21(20)17-22)23-15-16-26-25(28-23)27-18(2)19-9-5-4-6-10-19/h4-6,9-10,13-18H,3,7-8,11-12H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyHYSZMLOSXPVMSG-SFHVURJKSA-N
XLogP5.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 46886481) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CCN(C(=O)c1ccc2c(c1)CCCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is HYSZMLOSXPVMSG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O/c1-3-29(24(30)22-14-13-20-11-7-8-12-21(20)17-22)23-15-16-26-25(28-23)27-18(2)19-9-5-4-6-10-19/h4-6,9-10,13-18H,3,7-8,11-12H2,1-2H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 46886481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).