2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile

C24H31N5O3 — CID 168910339

IUPAC2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile
SMILESC[C@H](Oc1cc(C#N)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C
InChIInChI=1S/C24H31N5O3/c1-15(18-8-6-12-29(18)2)32-20-13-16(14-25)27-23(28-20)21(26)17-7-5-11-24(22(17)31)10-4-3-9-19(24)30/h13,15,18H,3-12,26H2,1-2H3/b21-17-/t15-,18?,24+/m0/s1
InChIKeyZOBQONYVQHNIBY-LIICAASOSA-N
MW437.54 g/mol
LogP2.76
Rot. Bonds4

About 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile

2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile (PubChem CID 168910339) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile
PubChem CID168910339
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile
SMILESC[C@H](Oc1cc(C#N)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C
InChIInChI=1S/C24H31N5O3/c1-15(18-8-6-12-29(18)2)32-20-13-16(14-25)27-23(28-20)21(26)17-7-5-11-24(22(17)31)10-4-3-9-19(24)30/h13,15,18H,3-12,26H2,1-2H3/b21-17-/t15-,18?,24+/m0/s1
InChIKeyZOBQONYVQHNIBY-LIICAASOSA-N
XLogP2.76
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile (CID 168910339) is 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile is C[C@H](Oc1cc(C#N)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C.
What is the InChIKey of 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile?
The InChIKey is ZOBQONYVQHNIBY-LIICAASOSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-15(18-8-6-12-29(18)2)32-20-13-16(14-25)27-23(28-20)21(26)17-7-5-11-24(22(17)31)10-4-3-9-19(24)30/h13,15,18H,3-12,26H2,1-2H3/b21-17-/t15-,18?,24+/m0/s1.
What are the key properties of 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile?
2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile has a molecular weight of 437.54 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carbonitrile is sourced from PubChem (CID 168910339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).