ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate

C19H19N5O3 — CID 67007134

IUPACethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C[C@@H]3C[C@H]2CN3c2noc3ccccc23)nc1
InChIInChI=1S/C19H19N5O3/c1-2-26-18(25)12-8-20-19(21-9-12)24-11-13-7-14(24)10-23(13)17-15-5-3-4-6-16(15)27-22-17/h3-6,8-9,13-14H,2,7,10-11H2,1H3/t13-,14-/m0/s1
InChIKeyRTZZUFBDHSXASE-KBPBESRZSA-N
MW365.39 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate

ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate (PubChem CID 67007134) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate
PubChem CID67007134
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Nameethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C[C@@H]3C[C@H]2CN3c2noc3ccccc23)nc1
InChIInChI=1S/C19H19N5O3/c1-2-26-18(25)12-8-20-19(21-9-12)24-11-13-7-14(24)10-23(13)17-15-5-3-4-6-16(15)27-22-17/h3-6,8-9,13-14H,2,7,10-11H2,1H3/t13-,14-/m0/s1
InChIKeyRTZZUFBDHSXASE-KBPBESRZSA-N
XLogP2.26
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate (CID 67007134) is ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2C[C@@H]3C[C@H]2CN3c2noc3ccccc23)nc1.
What is the InChIKey of ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate?
The InChIKey is RTZZUFBDHSXASE-KBPBESRZSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-2-26-18(25)12-8-20-19(21-9-12)24-11-13-7-14(24)10-23(13)17-15-5-3-4-6-16(15)27-22-17/h3-6,8-9,13-14H,2,7,10-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate?
ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 67007134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).